10-[10,10-bis(sulfanyl)decyl-decylamino]decane-1,1-dithiol

C30H63NS4 — CID 160878782

IUPAC10-[10,10-bis(sulfanyl)decyl-decylamino]decane-1,1-dithiol
SMILESCCCCCCCCCCN(CCCCCCCCCC(S)S)CCCCCCCCCC(S)S
InChIInChI=1S/C30H63NS4/c1-2-3-4-5-6-11-16-21-26-31(27-22-17-12-7-9-14-19-24-29(32)33)28-23-18-13-8-10-15-20-25-30(34)35/h29-30,32-35H,2-28H2,1H3
InChIKeySMTHWINRUZVMTE-UHFFFAOYSA-N
MW566.11 g/mol
LogP11.04
Rot. Bonds29

About 10-[10,10-bis(sulfanyl)decyl-decylamino]decane-1,1-dithiol

10-[10,10-bis(sulfanyl)decyl-decylamino]decane-1,1-dithiol (PubChem CID 160878782) has the molecular formula C30H63NS4 and a molecular weight of 566.11 g/mol. Its IUPAC name is 10-[10,10-bis(sulfanyl)decyl-decylamino]decane-1,1-dithiol.

Molecular Properties

Compound Name10-[10,10-bis(sulfanyl)decyl-decylamino]decane-1,1-dithiol
PubChem CID160878782
Molecular FormulaC30H63NS4
Molecular Weight566.11 g/mol
Exact Mass565.38
IUPAC Name10-[10,10-bis(sulfanyl)decyl-decylamino]decane-1,1-dithiol
SMILESCCCCCCCCCCN(CCCCCCCCCC(S)S)CCCCCCCCCC(S)S
InChIInChI=1S/C30H63NS4/c1-2-3-4-5-6-11-16-21-26-31(27-22-17-12-7-9-14-19-24-29(32)33)28-23-18-13-8-10-15-20-25-30(34)35/h29-30,32-35H,2-28H2,1H3
InChIKeySMTHWINRUZVMTE-UHFFFAOYSA-N
XLogP11.04
TPSA3.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.11
LogP ≤ 511.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

azane;hexane-1,1-dithiol
CID 146444544
N,N'-didodecyl-N,N'-dioctylhexane-1,6-diamine
CID 154294870
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N,N-dihexyloctan-1-amine
CID 21418080
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylhexadecan-1-amine
CID 139723811
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
N,N-dipentyltridecan-1-amine
CID 139723521

Frequently Asked Questions

What is the IUPAC name of 10-[10,10-bis(sulfanyl)decyl-decylamino]decane-1,1-dithiol?
The IUPAC name of 10-[10,10-bis(sulfanyl)decyl-decylamino]decane-1,1-dithiol (CID 160878782) is 10-[10,10-bis(sulfanyl)decyl-decylamino]decane-1,1-dithiol.
What is the SMILES notation for 10-[10,10-bis(sulfanyl)decyl-decylamino]decane-1,1-dithiol?
The canonical SMILES for 10-[10,10-bis(sulfanyl)decyl-decylamino]decane-1,1-dithiol is CCCCCCCCCCN(CCCCCCCCCC(S)S)CCCCCCCCCC(S)S.
What is the InChIKey of 10-[10,10-bis(sulfanyl)decyl-decylamino]decane-1,1-dithiol?
The InChIKey is SMTHWINRUZVMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H63NS4/c1-2-3-4-5-6-11-16-21-26-31(27-22-17-12-7-9-14-19-24-29(32)33)28-23-18-13-8-10-15-20-25-30(34)35/h29-30,32-35H,2-28H2,1H3.
What are the key properties of 10-[10,10-bis(sulfanyl)decyl-decylamino]decane-1,1-dithiol?
10-[10,10-bis(sulfanyl)decyl-decylamino]decane-1,1-dithiol has a molecular weight of 566.11 g/mol, XLogP of 11.04, 29 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[10,10-bis(sulfanyl)decyl-decylamino]decane-1,1-dithiol is sourced from PubChem (CID 160878782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).