4-cyclohexa-1,3-dien-1-ylbutane-1-thiol

C10H16S — CID 118054352

IUPAC4-cyclohexa-1,3-dien-1-ylbutane-1-thiol
SMILESSCCCCC1=CC=CCC1
InChIInChI=1S/C10H16S/c11-9-5-4-8-10-6-2-1-3-7-10/h1-2,6,11H,3-5,7-9H2
InChIKeyPGBDHMGFHYDHAI-UHFFFAOYSA-N
MW168.31 g/mol
LogP3.36
Rot. Bonds4

About 4-cyclohexa-1,3-dien-1-ylbutane-1-thiol

4-cyclohexa-1,3-dien-1-ylbutane-1-thiol (PubChem CID 118054352) has the molecular formula C10H16S and a molecular weight of 168.31 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-ylbutane-1-thiol.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-ylbutane-1-thiol
PubChem CID118054352
Molecular FormulaC10H16S
Molecular Weight168.31 g/mol
Exact Mass168.10
IUPAC Name4-cyclohexa-1,3-dien-1-ylbutane-1-thiol
SMILESSCCCCC1=CC=CCC1
InChIInChI=1S/C10H16S/c11-9-5-4-8-10-6-2-1-3-7-10/h1-2,6,11H,3-5,7-9H2
InChIKeyPGBDHMGFHYDHAI-UHFFFAOYSA-N
XLogP3.36
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

1-(4-methylpentyl)cyclohexa-1,3-diene
CID 19795456
4-(4-cyclohexa-1,3-dien-1-ylbutyl)-2-ethyl-1,3-thiazole
CID 129076363
1-(2-nitroethyl)cyclohexa-1,3-diene
CID 166040137
2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide
CID 142152565
5-(2-cyclohexa-1,3-dien-1-ylethyl)cyclohexa-1,2,4-triene
CID 123964059
O-(cyclohexa-1,3-dien-1-ylmethyl)hydroxylamine
CID 142053932
1-cyclohexa-1,3-dien-1-ylpropan-2-ol
CID 14937169
1-(chloromethoxymethyl)cyclohexa-1,3-diene
CID 90055907
1-cyclohepta-1,3-dien-1-ylundecan-4-one
CID 143194724
1-(4-iodobutyl)cyclopenta-1,3-diene
CID 158882988
1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one
CID 156648608
methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate
CID 143932184

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-ylbutane-1-thiol?
The IUPAC name of 4-cyclohexa-1,3-dien-1-ylbutane-1-thiol (CID 118054352) is 4-cyclohexa-1,3-dien-1-ylbutane-1-thiol.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-ylbutane-1-thiol?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-ylbutane-1-thiol is SCCCCC1=CC=CCC1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-ylbutane-1-thiol?
The InChIKey is PGBDHMGFHYDHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c11-9-5-4-8-10-6-2-1-3-7-10/h1-2,6,11H,3-5,7-9H2.
What are the key properties of 4-cyclohexa-1,3-dien-1-ylbutane-1-thiol?
4-cyclohexa-1,3-dien-1-ylbutane-1-thiol has a molecular weight of 168.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-ylbutane-1-thiol is sourced from PubChem (CID 118054352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).