2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl decanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl dodecanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl octanoate

C42H78N6O6S6 — CID 158190903

IUPAC2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl decanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl dodecanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl octanoate
SMILESCCCCCCCC(=O)OCCNC(=S)C(N)=S.CCCCCCCCCC(=O)OCCNC(=S)C(N)=S.CCCCCCCCCCCC(=O)OCCNC(=S)C(N)=S
InChIInChI=1S/C16H30N2O2S2.C14H26N2O2S2.C12H22N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-14(19)20-13-12-18-16(22)15(17)21;1-2-3-4-5-6-7-8-9-12(17)18-11-10-16-14(20)13(15)19;1-2-3-4-5-6-7-10(15)16-9-8-14-12(18)11(13)17/h2-13H2,1H3,(H2,17,21)(H,18,22);2-11H2,1H3,(H2,15,19)(H,16,20);2-9H2,1H3,(H2,13,17)(H,14,18)
InChIKeyFZSVXMJDDVQJOU-UHFFFAOYSA-N
MW955.52 g/mol
LogP8.62
Rot. Bonds33

About 2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl decanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl dodecanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl octanoate

2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl decanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl dodecanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl octanoate (PubChem CID 158190903) has the molecular formula C42H78N6O6S6 and a molecular weight of 955.52 g/mol. Its IUPAC name is 2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl decanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl dodecanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl octanoate.

Molecular Properties

Compound Name2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl decanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl dodecanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl octanoate
PubChem CID158190903
Molecular FormulaC42H78N6O6S6
Molecular Weight955.52 g/mol
Exact Mass954.43
IUPAC Name2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl decanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl dodecanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl octanoate
SMILESCCCCCCCC(=O)OCCNC(=S)C(N)=S.CCCCCCCCCC(=O)OCCNC(=S)C(N)=S.CCCCCCCCCCCC(=O)OCCNC(=S)C(N)=S
InChIInChI=1S/C16H30N2O2S2.C14H26N2O2S2.C12H22N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-14(19)20-13-12-18-16(22)15(17)21;1-2-3-4-5-6-7-8-9-12(17)18-11-10-16-14(20)13(15)19;1-2-3-4-5-6-7-10(15)16-9-8-14-12(18)11(13)17/h2-13H2,1H3,(H2,17,21)(H,18,22);2-11H2,1H3,(H2,15,19)(H,16,20);2-9H2,1H3,(H2,13,17)(H,14,18)
InChIKeyFZSVXMJDDVQJOU-UHFFFAOYSA-N
XLogP8.62
TPSA193.05 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500955.52
LogP ≤ 58.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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dipentyl pentadecanedioate
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butyl pentacosanoate
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10-O-octyl 1-O-pentyl decanedioate
CID 91729267
nonyl hexanoate
CID 576021
hexadecyl hexadecanoate;hexadecyl tetradecanoate;octadecyl tetradecanoate;tetradecyl hexadecanoate;tetradecyl tetradecanoate
CID 173164722

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl decanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl dodecanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl octanoate?
The IUPAC name of 2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl decanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl dodecanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl octanoate (CID 158190903) is 2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl decanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl dodecanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl octanoate.
What is the SMILES notation for 2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl decanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl dodecanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl octanoate?
The canonical SMILES for 2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl decanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl dodecanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl octanoate is CCCCCCCC(=O)OCCNC(=S)C(N)=S.CCCCCCCCCC(=O)OCCNC(=S)C(N)=S.CCCCCCCCCCCC(=O)OCCNC(=S)C(N)=S.
What is the InChIKey of 2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl decanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl dodecanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl octanoate?
The InChIKey is FZSVXMJDDVQJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S2.C14H26N2O2S2.C12H22N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-14(19)20-13-12-18-16(22)15(17)21;1-2-3-4-5-6-7-8-9-12(17)18-11-10-16-14(20)13(15)19;1-2-3-4-5-6-7-10(15)16-9-8-14-12(18)11(13)17/h2-13H2,1H3,(H2,17,21)(H,18,22);2-11H2,1H3,(H2,15,19)(H,16,20);2-9H2,1H3,(H2,13,17)(H,14,18).
What are the key properties of 2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl decanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl dodecanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl octanoate?
2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl decanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl dodecanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl octanoate has a molecular weight of 955.52 g/mol, XLogP of 8.62, 33 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl decanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl dodecanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl octanoate is sourced from PubChem (CID 158190903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).