4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol

C14H25IS — CID 153363821

IUPAC4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol
SMILESCC1CC(C2CCC(I)C(C)C2)CCC1S
InChIInChI=1S/C14H25IS/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h9-14,16H,3-8H2,1-2H3
InChIKeyGFUDJZVPOUHMNL-UHFFFAOYSA-N
MW352.33 g/mol
LogP4.96
Rot. Bonds1

About 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol

4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol (PubChem CID 153363821) has the molecular formula C14H25IS and a molecular weight of 352.33 g/mol. Its IUPAC name is 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol.

Molecular Properties

Compound Name4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol
PubChem CID153363821
Molecular FormulaC14H25IS
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Name4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol
SMILESCC1CC(C2CCC(I)C(C)C2)CCC1S
InChIInChI=1S/C14H25IS/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h9-14,16H,3-8H2,1-2H3
InChIKeyGFUDJZVPOUHMNL-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-2-methyl-4-(4-methylcyclohexyl)cyclohexane
CID 142624044
2-methylcyclopropane-1-thiol
CID 123630782
2-iodo-5-methylbicyclo[4.2.2]decane
CID 167187390
(2S,5S)-2,5-dimethylbicyclo[2.2.1]heptane
CID 59124874
5,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 14415240
trans-(2R,4R)-1,2-dimethyl-4-(4-methylcyclohexyl)cyclohexane
CID 59970721
(2S)-2-methylbicyclo[2.2.0]hexane
CID 174068638
cis-(1S,2R)-2-methylcyclohexane-1-thiol
CID 22211639
1-iodo-2-methylcyclohexane
CID 527569
1,2-diiodo-3-methylcyclopentane
CID 149209200
(1R,2R,4S)-2-methylbicyclo[2.2.1]heptane
CID 98050554
(2R,6R)-tricyclo[4.2.1.12,5]decane
CID 134081586

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol?
The IUPAC name of 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol (CID 153363821) is 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol.
What is the SMILES notation for 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol?
The canonical SMILES for 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol is CC1CC(C2CCC(I)C(C)C2)CCC1S.
What is the InChIKey of 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol?
The InChIKey is GFUDJZVPOUHMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25IS/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h9-14,16H,3-8H2,1-2H3.
What are the key properties of 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol?
4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol has a molecular weight of 352.33 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol is sourced from PubChem (CID 153363821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).