hexadecane-6,7-dithiol

C16H34S2 — CID 91163003

IUPAChexadecane-6,7-dithiol
SMILESCCCCCCCCCC(S)C(S)CCCCC
InChIInChI=1S/C16H34S2/c1-3-5-7-8-9-10-12-14-16(18)15(17)13-11-6-4-2/h15-18H,3-14H2,1-2H3
InChIKeyVXNJZQONFQYYBR-UHFFFAOYSA-N
MW290.58 g/mol
LogP6.30
Rot. Bonds13

About hexadecane-6,7-dithiol

hexadecane-6,7-dithiol (PubChem CID 91163003) has the molecular formula C16H34S2 and a molecular weight of 290.58 g/mol. Its IUPAC name is hexadecane-6,7-dithiol.

Molecular Properties

Compound Namehexadecane-6,7-dithiol
PubChem CID91163003
Molecular FormulaC16H34S2
Molecular Weight290.58 g/mol
Exact Mass290.21
IUPAC Namehexadecane-6,7-dithiol
SMILESCCCCCCCCCC(S)C(S)CCCCC
InChIInChI=1S/C16H34S2/c1-3-5-7-8-9-10-12-14-16(18)15(17)13-11-6-4-2/h15-18H,3-14H2,1-2H3
InChIKeyVXNJZQONFQYYBR-UHFFFAOYSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.58
LogP ≤ 56.30
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
(9S,10S)-octadecane-9,10-dithiol
CID 98118372
(6R,7R)-dodecane-6,7-dithiol
CID 97050337
dodecane-6-thiol
CID 18757094
1-sulfanylheptan-1-ol
CID 10441848
1-iodononatriacontane-1-thiol
CID 87857448
1-sulfanyloctan-1-ol
CID 21400591
1-iodooctane-1-thiol
CID 90280398
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 hexadecane-6,7-dithiol?
The IUPAC name of hexadecane-6,7-dithiol (CID 91163003) is hexadecane-6,7-dithiol.
What is the SMILES notation for hexadecane-6,7-dithiol?
The canonical SMILES for hexadecane-6,7-dithiol is CCCCCCCCCC(S)C(S)CCCCC.
What is the InChIKey of hexadecane-6,7-dithiol?
The InChIKey is VXNJZQONFQYYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34S2/c1-3-5-7-8-9-10-12-14-16(18)15(17)13-11-6-4-2/h15-18H,3-14H2,1-2H3.
What are the key properties of hexadecane-6,7-dithiol?
hexadecane-6,7-dithiol has a molecular weight of 290.58 g/mol, XLogP of 6.30, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane-6,7-dithiol is sourced from PubChem (CID 91163003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).