(9S,10S)-octadecane-9,10-dithiol

C18H38S2 — CID 98118372

IUPAC(9S,10S)-octadecane-9,10-dithiol
SMILESCCCCCCCC[C@H](S)[C@@H](S)CCCCCCCC
InChIInChI=1S/C18H38S2/c1-3-5-7-9-11-13-15-17(19)18(20)16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyRVAZXJOGBICHED-ROUUACIJSA-N
MW318.64 g/mol
LogP7.08
Rot. Bonds15

About (9S,10S)-octadecane-9,10-dithiol

(9S,10S)-octadecane-9,10-dithiol (PubChem CID 98118372) has the molecular formula C18H38S2 and a molecular weight of 318.64 g/mol. Its IUPAC name is (9S,10S)-octadecane-9,10-dithiol.

Molecular Properties

Compound Name(9S,10S)-octadecane-9,10-dithiol
PubChem CID98118372
Molecular FormulaC18H38S2
Molecular Weight318.64 g/mol
Exact Mass318.24
IUPAC Name(9S,10S)-octadecane-9,10-dithiol
SMILESCCCCCCCC[C@H](S)[C@@H](S)CCCCCCCC
InChIInChI=1S/C18H38S2/c1-3-5-7-9-11-13-15-17(19)18(20)16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyRVAZXJOGBICHED-ROUUACIJSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.64
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

docosane-10,11-dithiol
CID 123269259
hexadecane-6,7-dithiol
CID 91163003
(6R,7R)-dodecane-6,7-dithiol
CID 97050337
dodecane-6-thiol
CID 18757094
1-iodononatriacontane-1-thiol
CID 87857448
1-sulfanyloctan-1-ol
CID 21400591
1-iodooctane-1-thiol
CID 90280398
1-sulfanylheptan-1-ol
CID 10441848
nonadecan-10-ylphosphane
CID 175556620
heptatriacontan-19-ylphosphane
CID 18405829
dodecan-6-ylphosphane
CID 88935198
azane;hexane-1,1-dithiol
CID 146444544

Frequently Asked Questions

What is the IUPAC name of (9S,10S)-octadecane-9,10-dithiol?
The IUPAC name of (9S,10S)-octadecane-9,10-dithiol (CID 98118372) is (9S,10S)-octadecane-9,10-dithiol.
What is the SMILES notation for (9S,10S)-octadecane-9,10-dithiol?
The canonical SMILES for (9S,10S)-octadecane-9,10-dithiol is CCCCCCCC[C@H](S)[C@@H](S)CCCCCCCC.
What is the InChIKey of (9S,10S)-octadecane-9,10-dithiol?
The InChIKey is RVAZXJOGBICHED-ROUUACIJSA-N. The full InChI is InChI=1S/C18H38S2/c1-3-5-7-9-11-13-15-17(19)18(20)16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (9S,10S)-octadecane-9,10-dithiol?
(9S,10S)-octadecane-9,10-dithiol has a molecular weight of 318.64 g/mol, XLogP of 7.08, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S)-octadecane-9,10-dithiol is sourced from PubChem (CID 98118372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).