(5-hexylthiophen-3-yl)methanethiol

C11H18S2 — CID 141382772

IUPAC(5-hexylthiophen-3-yl)methanethiol
SMILESCCCCCCc1cc(CS)cs1
InChIInChI=1S/C11H18S2/c1-2-3-4-5-6-11-7-10(8-12)9-13-11/h7,9,12H,2-6,8H2,1H3
InChIKeyCNBTVAOMGZKVJZ-UHFFFAOYSA-N
MW214.40 g/mol
LogP4.30
Rot. Bonds6

About (5-hexylthiophen-3-yl)methanethiol

(5-hexylthiophen-3-yl)methanethiol (PubChem CID 141382772) has the molecular formula C11H18S2 and a molecular weight of 214.40 g/mol. Its IUPAC name is (5-hexylthiophen-3-yl)methanethiol.

Molecular Properties

Compound Name(5-hexylthiophen-3-yl)methanethiol
PubChem CID141382772
Molecular FormulaC11H18S2
Molecular Weight214.40 g/mol
Exact Mass214.08
IUPAC Name(5-hexylthiophen-3-yl)methanethiol
SMILESCCCCCCc1cc(CS)cs1
InChIInChI=1S/C11H18S2/c1-2-3-4-5-6-11-7-10(8-12)9-13-11/h7,9,12H,2-6,8H2,1H3
InChIKeyCNBTVAOMGZKVJZ-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
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-ethyl-2-pentylthiophene
CID 10976132
N-[(5-butylthiophen-3-yl)methyl]ethanamine
CID 114748838
4-methyl-2-pentylthiophene
CID 138747732
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
tributyl-(5-pentylthiophen-3-yl)stannane
CID 172559357
(4-undecylphenyl)methanethiol
CID 152658546
N-[(5-butylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 114749206
5,9-bis(5-hexylthiophen-3-yl)-4,7,10-trithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene
CID 145051385
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
2,5-diheptylthiophene
CID 607114
5-butylthiophene-3-carbaldehyde
CID 91750489
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270

Frequently Asked Questions

What is the IUPAC name of (5-hexylthiophen-3-yl)methanethiol?
The IUPAC name of (5-hexylthiophen-3-yl)methanethiol (CID 141382772) is (5-hexylthiophen-3-yl)methanethiol.
What is the SMILES notation for (5-hexylthiophen-3-yl)methanethiol?
The canonical SMILES for (5-hexylthiophen-3-yl)methanethiol is CCCCCCc1cc(CS)cs1.
What is the InChIKey of (5-hexylthiophen-3-yl)methanethiol?
The InChIKey is CNBTVAOMGZKVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S2/c1-2-3-4-5-6-11-7-10(8-12)9-13-11/h7,9,12H,2-6,8H2,1H3.
What are the key properties of (5-hexylthiophen-3-yl)methanethiol?
(5-hexylthiophen-3-yl)methanethiol has a molecular weight of 214.40 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hexylthiophen-3-yl)methanethiol is sourced from PubChem (CID 141382772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).