ethane;3-ethenyl-5-methylbenzenethiol

C11H16S — CID 142152698

IUPACethane;3-ethenyl-5-methylbenzenethiol
SMILESC=Cc1cc(C)cc(S)c1.CC
InChIInChI=1S/C9H10S.C2H6/c1-3-8-4-7(2)5-9(10)6-8;1-2/h3-6,10H,1H2,2H3;1-2H3
InChIKeyMRPBJOMQGPDSPR-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.95
Rot. Bonds1

About ethane;3-ethenyl-5-methylbenzenethiol

ethane;3-ethenyl-5-methylbenzenethiol (PubChem CID 142152698) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is ethane;3-ethenyl-5-methylbenzenethiol.

Molecular Properties

Compound Nameethane;3-ethenyl-5-methylbenzenethiol
PubChem CID142152698
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Nameethane;3-ethenyl-5-methylbenzenethiol
SMILESC=Cc1cc(C)cc(S)c1.CC
InChIInChI=1S/C9H10S.C2H6/c1-3-8-4-7(2)5-9(10)6-8;1-2/h3-6,10H,1H2,2H3;1-2H3
InChIKeyMRPBJOMQGPDSPR-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.95
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 ethane;3-ethenyl-5-methylbenzenethiol?
The IUPAC name of ethane;3-ethenyl-5-methylbenzenethiol (CID 142152698) is ethane;3-ethenyl-5-methylbenzenethiol.
What is the SMILES notation for ethane;3-ethenyl-5-methylbenzenethiol?
The canonical SMILES for ethane;3-ethenyl-5-methylbenzenethiol is C=Cc1cc(C)cc(S)c1.CC.
What is the InChIKey of ethane;3-ethenyl-5-methylbenzenethiol?
The InChIKey is MRPBJOMQGPDSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10S.C2H6/c1-3-8-4-7(2)5-9(10)6-8;1-2/h3-6,10H,1H2,2H3;1-2H3.
What are the key properties of ethane;3-ethenyl-5-methylbenzenethiol?
ethane;3-ethenyl-5-methylbenzenethiol has a molecular weight of 180.32 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethenyl-5-methylbenzenethiol is sourced from PubChem (CID 142152698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).