4-(6-sulfanylhexyl)benzenethiol

C12H18S2 — CID 86209304

IUPAC4-(6-sulfanylhexyl)benzenethiol
SMILESSCCCCCCc1ccc(S)cc1
InChIInChI=1S/C12H18S2/c13-10-4-2-1-3-5-11-6-8-12(14)9-7-11/h6-9,13-14H,1-5,10H2
InChIKeyDUUVKLXXBSSMJK-UHFFFAOYSA-N
MW226.41 g/mol
LogP4.01
Rot. Bonds6

About 4-(6-sulfanylhexyl)benzenethiol

4-(6-sulfanylhexyl)benzenethiol (PubChem CID 86209304) has the molecular formula C12H18S2 and a molecular weight of 226.41 g/mol. Its IUPAC name is 4-(6-sulfanylhexyl)benzenethiol.

Molecular Properties

Compound Name4-(6-sulfanylhexyl)benzenethiol
PubChem CID86209304
Molecular FormulaC12H18S2
Molecular Weight226.41 g/mol
Exact Mass226.08
IUPAC Name4-(6-sulfanylhexyl)benzenethiol
SMILESSCCCCCCc1ccc(S)cc1
InChIInChI=1S/C12H18S2/c13-10-4-2-1-3-5-11-6-8-12(14)9-7-11/h6-9,13-14H,1-5,10H2
InChIKeyDUUVKLXXBSSMJK-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 54.01
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

4-(4-sulfanylbutyl)benzenethiol
CID 129086521
5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol
CID 91071669
8-[4-(sulfanylmethyl)phenyl]octane-1-thiol
CID 86216591
4-(8-sulfanyloctyl)phenol
CID 58675994
6-[4-(6-sulfanylhexyl)phenyl]hexan-1-ol
CID 71362156
4-(4-octadecylphenyl)benzenethiol
CID 134936183
6-(4-methoxyphenyl)hexane-1-thiol
CID 10799192
6-(4-nitrophenyl)hexane-1-thiol
CID 10586091
4-(4-ethoxyphenyl)butane-1-thiol
CID 94681692
12-thiophen-3-yldodecane-1-thiol
CID 71363861
3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol
CID 101009194
(4-undecylphenyl)methanethiol
CID 152658546

Frequently Asked Questions

What is the IUPAC name of 4-(6-sulfanylhexyl)benzenethiol?
The IUPAC name of 4-(6-sulfanylhexyl)benzenethiol (CID 86209304) is 4-(6-sulfanylhexyl)benzenethiol.
What is the SMILES notation for 4-(6-sulfanylhexyl)benzenethiol?
The canonical SMILES for 4-(6-sulfanylhexyl)benzenethiol is SCCCCCCc1ccc(S)cc1.
What is the InChIKey of 4-(6-sulfanylhexyl)benzenethiol?
The InChIKey is DUUVKLXXBSSMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S2/c13-10-4-2-1-3-5-11-6-8-12(14)9-7-11/h6-9,13-14H,1-5,10H2.
What are the key properties of 4-(6-sulfanylhexyl)benzenethiol?
4-(6-sulfanylhexyl)benzenethiol has a molecular weight of 226.41 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-sulfanylhexyl)benzenethiol is sourced from PubChem (CID 86209304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).