cumene;methanethiol

C10H16S — CID 170640582

IUPACcumene;methanethiol
SMILESCC(C)c1ccccc1.CS
InChIInChI=1S/C9H12.CH4S/c1-8(2)9-6-4-3-5-7-9;1-2/h3-8H,1-2H3;2H,1H3
InChIKeySCHFBCGXGCAHPA-UHFFFAOYSA-N
MW168.30 g/mol
LogP3.36
Rot. Bonds1

About cumene;methanethiol

cumene;methanethiol (PubChem CID 170640582) has the molecular formula C10H16S and a molecular weight of 168.30 g/mol. Its IUPAC name is cumene;methanethiol.

Molecular Properties

Compound Namecumene;methanethiol
PubChem CID170640582
Molecular FormulaC10H16S
Molecular Weight168.30 g/mol
Exact Mass168.10
IUPAC Namecumene;methanethiol
SMILESCC(C)c1ccccc1.CS
InChIInChI=1S/C9H12.CH4S/c1-8(2)9-6-4-3-5-7-9;1-2/h3-8H,1-2H3;2H,1H3
InChIKeySCHFBCGXGCAHPA-UHFFFAOYSA-N
XLogP3.36
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze cumene;methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene;cumene
CID 157215889
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933
cumene;zinc
CID 159490121
cumene;hydrogen peroxide
CID 21225480
cumene;2-methylpropane
CID 90828344
cumene;ethane
CID 54306132
CID 160506105
CID 160506105
cumene;ethane;bis(2-methylpropane)
CID 161044029
azane;cumene;hydrochloride
CID 175202155
cumene;ruthenium(2+);dichloride
CID 23094461
copper;cumene;manganese
CID 175691003

Frequently Asked Questions

What is the IUPAC name of cumene;methanethiol?
The IUPAC name of cumene;methanethiol (CID 170640582) is cumene;methanethiol.
What is the SMILES notation for cumene;methanethiol?
The canonical SMILES for cumene;methanethiol is CC(C)c1ccccc1.CS.
What is the InChIKey of cumene;methanethiol?
The InChIKey is SCHFBCGXGCAHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.CH4S/c1-8(2)9-6-4-3-5-7-9;1-2/h3-8H,1-2H3;2H,1H3.
What are the key properties of cumene;methanethiol?
cumene;methanethiol has a molecular weight of 168.30 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;methanethiol is sourced from PubChem (CID 170640582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).