1-methyl-3-(2-methylthiiran-2-yl)cyclohexane-1-thiol

C10H18S2 — CID 89251061

IUPAC1-methyl-3-(2-methylthiiran-2-yl)cyclohexane-1-thiol
SMILESCC1(S)CCCC(C2(C)CS2)C1
InChIInChI=1S/C10H18S2/c1-9(11)5-3-4-8(6-9)10(2)7-12-10/h8,11H,3-7H2,1-2H3
InChIKeyCMVNXVSVDQVEKM-UHFFFAOYSA-N
MW202.39 g/mol
LogP3.37
Rot. Bonds1

About 1-methyl-3-(2-methylthiiran-2-yl)cyclohexane-1-thiol

1-methyl-3-(2-methylthiiran-2-yl)cyclohexane-1-thiol (PubChem CID 89251061) has the molecular formula C10H18S2 and a molecular weight of 202.39 g/mol. Its IUPAC name is 1-methyl-3-(2-methylthiiran-2-yl)cyclohexane-1-thiol.

Molecular Properties

Compound Name1-methyl-3-(2-methylthiiran-2-yl)cyclohexane-1-thiol
PubChem CID89251061
Molecular FormulaC10H18S2
Molecular Weight202.39 g/mol
Exact Mass202.08
IUPAC Name1-methyl-3-(2-methylthiiran-2-yl)cyclohexane-1-thiol
SMILESCC1(S)CCCC(C2(C)CS2)C1
InChIInChI=1S/C10H18S2/c1-9(11)5-3-4-8(6-9)10(2)7-12-10/h8,11H,3-7H2,1-2H3
InChIKeyCMVNXVSVDQVEKM-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-methyl-3-(2-methylthiiran-2-yl)-7-thiabicyclo[4.1.0]heptane
CID 89399771
3-(2-methylthiiran-2-yl)-1-propan-2-ylpiperidine
CID 155088145
cyclopropane;hexakis(1,3-dimethylbicyclo[1.1.0]butane);1,1-dimethylcyclopropane;ethane;bis(1-methylbicyclo[1.1.0]butane)
CID 160943515
3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]thiophene
CID 171814964
(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 71361825
(5S)-1-methylbicyclo[3.2.0]heptane
CID 142053045
7-methyltricyclo[5.1.1.01,5]nonane
CID 123707338
1,3,5-trimethyl-2-methylimino-3a,4,6,7,8,8a-hexahydrocyclohepta[d]imidazole-5-thiol
CID 167288233
1-[(2S)-2-methylthiiran-2-yl]cyclobutane-1-thiol
CID 130382476
(1,3-dimethylcyclobutyl)cyclopentane
CID 146720306
(3,3-dimethylcyclohexyl)methanol
CID 14034040
(1R,3R,7R,8S)-1,3-dimethyl-2-oxatricyclo[5.3.1.03,8]undecane
CID 162875339

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylthiiran-2-yl)cyclohexane-1-thiol?
The IUPAC name of 1-methyl-3-(2-methylthiiran-2-yl)cyclohexane-1-thiol (CID 89251061) is 1-methyl-3-(2-methylthiiran-2-yl)cyclohexane-1-thiol.
What is the SMILES notation for 1-methyl-3-(2-methylthiiran-2-yl)cyclohexane-1-thiol?
The canonical SMILES for 1-methyl-3-(2-methylthiiran-2-yl)cyclohexane-1-thiol is CC1(S)CCCC(C2(C)CS2)C1.
What is the InChIKey of 1-methyl-3-(2-methylthiiran-2-yl)cyclohexane-1-thiol?
The InChIKey is CMVNXVSVDQVEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S2/c1-9(11)5-3-4-8(6-9)10(2)7-12-10/h8,11H,3-7H2,1-2H3.
What are the key properties of 1-methyl-3-(2-methylthiiran-2-yl)cyclohexane-1-thiol?
1-methyl-3-(2-methylthiiran-2-yl)cyclohexane-1-thiol has a molecular weight of 202.39 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylthiiran-2-yl)cyclohexane-1-thiol is sourced from PubChem (CID 89251061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).