4-methylsulfanylcyclohexa-1,3-diene-1-thiol

C7H10S2 — CID 143159320

IUPAC4-methylsulfanylcyclohexa-1,3-diene-1-thiol
SMILESCSC1=CC=C(S)CC1
InChIInChI=1S/C7H10S2/c1-9-7-4-2-6(8)3-5-7/h2,4,8H,3,5H2,1H3
InChIKeyPCYDDXIDAYYQFQ-UHFFFAOYSA-N
MW158.29 g/mol
LogP2.84
Rot. Bonds1

About 4-methylsulfanylcyclohexa-1,3-diene-1-thiol

4-methylsulfanylcyclohexa-1,3-diene-1-thiol (PubChem CID 143159320) has the molecular formula C7H10S2 and a molecular weight of 158.29 g/mol. Its IUPAC name is 4-methylsulfanylcyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name4-methylsulfanylcyclohexa-1,3-diene-1-thiol
PubChem CID143159320
Molecular FormulaC7H10S2
Molecular Weight158.29 g/mol
Exact Mass158.02
IUPAC Name4-methylsulfanylcyclohexa-1,3-diene-1-thiol
SMILESCSC1=CC=C(S)CC1
InChIInChI=1S/C7H10S2/c1-9-7-4-2-6(8)3-5-7/h2,4,8H,3,5H2,1H3
InChIKeyPCYDDXIDAYYQFQ-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylsulfanylcyclohexa-1,3-diene-1-thiol?
The IUPAC name of 4-methylsulfanylcyclohexa-1,3-diene-1-thiol (CID 143159320) is 4-methylsulfanylcyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 4-methylsulfanylcyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 4-methylsulfanylcyclohexa-1,3-diene-1-thiol is CSC1=CC=C(S)CC1.
What is the InChIKey of 4-methylsulfanylcyclohexa-1,3-diene-1-thiol?
The InChIKey is PCYDDXIDAYYQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10S2/c1-9-7-4-2-6(8)3-5-7/h2,4,8H,3,5H2,1H3.
What are the key properties of 4-methylsulfanylcyclohexa-1,3-diene-1-thiol?
4-methylsulfanylcyclohexa-1,3-diene-1-thiol has a molecular weight of 158.29 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylcyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 143159320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).