ethane;tetrakis(2-methylidenepentadecanethioic S-acid)

C66H126O4S4 — CID 173399640

IUPACethane;tetrakis(2-methylidenepentadecanethioic S-acid)
SMILESC=C(CCCCCCCCCCCCC)C(=O)S.C=C(CCCCCCCCCCCCC)C(=O)S.C=C(CCCCCCCCCCCCC)C(=O)S.C=C(CCCCCCCCCCCCC)C(=O)S.CC
InChIInChI=1S/4C16H30OS.C2H6/c4*1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18;1-2/h4*2-14H2,1H3,(H,17,18);1-2H3
InChIKeyFWTQXHREKZDMGF-UHFFFAOYSA-N
MW1112.00 g/mol
LogP23.83
Rot. Bonds52

About ethane;tetrakis(2-methylidenepentadecanethioic S-acid)

ethane;tetrakis(2-methylidenepentadecanethioic S-acid) (PubChem CID 173399640) has the molecular formula C66H126O4S4 and a molecular weight of 1112.00 g/mol. Its IUPAC name is ethane;tetrakis(2-methylidenepentadecanethioic S-acid).

Molecular Properties

Compound Nameethane;tetrakis(2-methylidenepentadecanethioic S-acid)
PubChem CID173399640
Molecular FormulaC66H126O4S4
Molecular Weight1112.00 g/mol
Exact Mass1110.85
IUPAC Nameethane;tetrakis(2-methylidenepentadecanethioic S-acid)
SMILESC=C(CCCCCCCCCCCCC)C(=O)S.C=C(CCCCCCCCCCCCC)C(=O)S.C=C(CCCCCCCCCCCCC)C(=O)S.C=C(CCCCCCCCCCCCC)C(=O)S.CC
InChIInChI=1S/4C16H30OS.C2H6/c4*1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18;1-2/h4*2-14H2,1H3,(H,17,18);1-2H3
InChIKeyFWTQXHREKZDMGF-UHFFFAOYSA-N
XLogP23.83
TPSA68.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.00
LogP ≤ 523.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 174335833
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CID 146586592
3-methylidenenonan-2-one
CID 3017847
2-methylidenetridecanamide
CID 22648504
2-methylidenepentadecanamide
CID 57359889
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
ethene;tridecan-7-one
CID 159715360
3,4,5-trimethylidene-2-prop-1-en-2-yltetradecanethioic S-acid
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octacosan-8-one
CID 86052342
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162

Frequently Asked Questions

What is the IUPAC name of ethane;tetrakis(2-methylidenepentadecanethioic S-acid)?
The IUPAC name of ethane;tetrakis(2-methylidenepentadecanethioic S-acid) (CID 173399640) is ethane;tetrakis(2-methylidenepentadecanethioic S-acid).
What is the SMILES notation for ethane;tetrakis(2-methylidenepentadecanethioic S-acid)?
The canonical SMILES for ethane;tetrakis(2-methylidenepentadecanethioic S-acid) is C=C(CCCCCCCCCCCCC)C(=O)S.C=C(CCCCCCCCCCCCC)C(=O)S.C=C(CCCCCCCCCCCCC)C(=O)S.C=C(CCCCCCCCCCCCC)C(=O)S.CC.
What is the InChIKey of ethane;tetrakis(2-methylidenepentadecanethioic S-acid)?
The InChIKey is FWTQXHREKZDMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H30OS.C2H6/c4*1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18;1-2/h4*2-14H2,1H3,(H,17,18);1-2H3.
What are the key properties of ethane;tetrakis(2-methylidenepentadecanethioic S-acid)?
ethane;tetrakis(2-methylidenepentadecanethioic S-acid) has a molecular weight of 1112.00 g/mol, XLogP of 23.83, 52 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tetrakis(2-methylidenepentadecanethioic S-acid) is sourced from PubChem (CID 173399640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).