1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one

C35H70OS4 — CID 177282354

IUPAC1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one
SMILESCCCCCCCCSCSCCCCCCCCC(=O)CCCCCCCCSCSCCCCCCCC
InChIInChI=1S/C35H70OS4/c1-3-5-7-9-17-23-29-37-33-39-31-25-19-13-11-15-21-27-35(36)28-22-16-12-14-20-26-32-40-34-38-30-24-18-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyMGZLMPFSUKZPTD-UHFFFAOYSA-N
MW635.21 g/mol
LogP13.59
Rot. Bonds36

About 1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one

1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one (PubChem CID 177282354) has the molecular formula C35H70OS4 and a molecular weight of 635.21 g/mol. Its IUPAC name is 1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one.

Molecular Properties

Compound Name1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one
PubChem CID177282354
Molecular FormulaC35H70OS4
Molecular Weight635.21 g/mol
Exact Mass634.43
IUPAC Name1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one
SMILESCCCCCCCCSCSCCCCCCCCC(=O)CCCCCCCCSCSCCCCCCCC
InChIInChI=1S/C35H70OS4/c1-3-5-7-9-17-23-29-37-33-39-31-25-19-13-11-15-21-27-35(36)28-22-16-12-14-20-26-32-40-34-38-30-24-18-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyMGZLMPFSUKZPTD-UHFFFAOYSA-N
XLogP13.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.21
LogP ≤ 513.59
H-Bond Donors ≤ 50
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'}

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Related Compounds

1,17-bis(nonylsulfanylmethylsulfanyl)heptadecan-9-one
CID 170331937
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate
CID 170331817
dodecan-5-one
CID 29771
ethene;tridecan-7-one
CID 159715360
octadecan-4-one
CID 551672

Frequently Asked Questions

What is the IUPAC name of 1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one?
The IUPAC name of 1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one (CID 177282354) is 1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one.
What is the SMILES notation for 1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one?
The canonical SMILES for 1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one is CCCCCCCCSCSCCCCCCCCC(=O)CCCCCCCCSCSCCCCCCCC.
What is the InChIKey of 1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one?
The InChIKey is MGZLMPFSUKZPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70OS4/c1-3-5-7-9-17-23-29-37-33-39-31-25-19-13-11-15-21-27-35(36)28-22-16-12-14-20-26-32-40-34-38-30-24-18-10-8-6-4-2/h3-34H2,1-2H3.
What are the key properties of 1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one?
1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one has a molecular weight of 635.21 g/mol, XLogP of 13.59, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one is sourced from PubChem (CID 177282354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).