(4-chlorocyclohexa-1,3-dien-1-yl)methanethiol

C7H9ClS — CID 142005793

IUPAC(4-chlorocyclohexa-1,3-dien-1-yl)methanethiol
SMILESSCC1=CC=C(Cl)CC1
InChIInChI=1S/C7H9ClS/c8-7-3-1-6(5-9)2-4-7/h1,3,9H,2,4-5H2
InChIKeyWJPGWXWEEWEWQJ-UHFFFAOYSA-N
MW160.67 g/mol
LogP2.76
Rot. Bonds1

About (4-chlorocyclohexa-1,3-dien-1-yl)methanethiol

(4-chlorocyclohexa-1,3-dien-1-yl)methanethiol (PubChem CID 142005793) has the molecular formula C7H9ClS and a molecular weight of 160.67 g/mol. Its IUPAC name is (4-chlorocyclohexa-1,3-dien-1-yl)methanethiol.

Molecular Properties

Compound Name(4-chlorocyclohexa-1,3-dien-1-yl)methanethiol
PubChem CID142005793
Molecular FormulaC7H9ClS
Molecular Weight160.67 g/mol
Exact Mass160.01
IUPAC Name(4-chlorocyclohexa-1,3-dien-1-yl)methanethiol
SMILESSCC1=CC=C(Cl)CC1
InChIInChI=1S/C7H9ClS/c8-7-3-1-6(5-9)2-4-7/h1,3,9H,2,4-5H2
InChIKeyWJPGWXWEEWEWQJ-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.67
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorocyclohexa-1,3-dien-1-yl)methanethiol?
The IUPAC name of (4-chlorocyclohexa-1,3-dien-1-yl)methanethiol (CID 142005793) is (4-chlorocyclohexa-1,3-dien-1-yl)methanethiol.
What is the SMILES notation for (4-chlorocyclohexa-1,3-dien-1-yl)methanethiol?
The canonical SMILES for (4-chlorocyclohexa-1,3-dien-1-yl)methanethiol is SCC1=CC=C(Cl)CC1.
What is the InChIKey of (4-chlorocyclohexa-1,3-dien-1-yl)methanethiol?
The InChIKey is WJPGWXWEEWEWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClS/c8-7-3-1-6(5-9)2-4-7/h1,3,9H,2,4-5H2.
What are the key properties of (4-chlorocyclohexa-1,3-dien-1-yl)methanethiol?
(4-chlorocyclohexa-1,3-dien-1-yl)methanethiol has a molecular weight of 160.67 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorocyclohexa-1,3-dien-1-yl)methanethiol is sourced from PubChem (CID 142005793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).