cis-(2S,3S)-2-iodo-3-methyl-2-propan-2-ylcyclohexane-1-thiol

C10H19IS — CID 163483984

IUPACcis-(2S,3S)-2-iodo-3-methyl-2-propan-2-ylcyclohexane-1-thiol
SMILESCC(C)[C@@]1(I)C(S)CCC[C@@H]1C
InChIInChI=1S/C10H19IS/c1-7(2)10(11)8(3)5-4-6-9(10)12/h7-9,12H,4-6H2,1-3H3/t8-,9?,10-/m0/s1
InChIKeyCGYPIEPMZKWFTB-SMILAEQMSA-N
MW298.23 g/mol
LogP3.93
Rot. Bonds1

About cis-(2S,3S)-2-iodo-3-methyl-2-propan-2-ylcyclohexane-1-thiol

cis-(2S,3S)-2-iodo-3-methyl-2-propan-2-ylcyclohexane-1-thiol (PubChem CID 163483984) has the molecular formula C10H19IS and a molecular weight of 298.23 g/mol. Its IUPAC name is cis-(2S,3S)-2-iodo-3-methyl-2-propan-2-ylcyclohexane-1-thiol.

Molecular Properties

Compound Namecis-(2S,3S)-2-iodo-3-methyl-2-propan-2-ylcyclohexane-1-thiol
PubChem CID163483984
Molecular FormulaC10H19IS
Molecular Weight298.23 g/mol
Exact Mass298.03
IUPAC Namecis-(2S,3S)-2-iodo-3-methyl-2-propan-2-ylcyclohexane-1-thiol
SMILESCC(C)[C@@]1(I)C(S)CCC[C@@H]1C
InChIInChI=1S/C10H19IS/c1-7(2)10(11)8(3)5-4-6-9(10)12/h7-9,12H,4-6H2,1-3H3/t8-,9?,10-/m0/s1
InChIKeyCGYPIEPMZKWFTB-SMILAEQMSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 53.93
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

2-methyl-1-propan-2-ylcyclohexan-1-ol
CID 19833595
2-iodo-3,7-dimethyl-2-propan-2-ylbicyclo[3.3.1]nonane
CID 163770870
ethane;tricyclo[5.3.0.02,6]decane
CID 158606562
N,2-dimethyl-1-propan-2-ylcyclopentan-1-amine
CID 174294347
(2S,6S)-2,6-dimethylpiperidin-1-ium
CID 6560360
(5S)-5-methyl-6,6-di(propan-2-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene
CID 162269378
(2R,6R)-2,6-dimethyl-1-propan-2-ylpiperidine
CID 130875650
1-amino-2,6-dimethylcyclohexan-1-ol
CID 176657357
ethane;trans-(1R,2R)-1,2-dimethylcyclopentane
CID 91129712
cyclobutane;cyclopropane;ethane;methylcyclobutane
CID 159641047
cyclobutane;ethane;methylcyclobutane
CID 158121682
1,3-diiodo-2-methylcyclohexane
CID 146238386

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-2-iodo-3-methyl-2-propan-2-ylcyclohexane-1-thiol?
The IUPAC name of cis-(2S,3S)-2-iodo-3-methyl-2-propan-2-ylcyclohexane-1-thiol (CID 163483984) is cis-(2S,3S)-2-iodo-3-methyl-2-propan-2-ylcyclohexane-1-thiol.
What is the SMILES notation for cis-(2S,3S)-2-iodo-3-methyl-2-propan-2-ylcyclohexane-1-thiol?
The canonical SMILES for cis-(2S,3S)-2-iodo-3-methyl-2-propan-2-ylcyclohexane-1-thiol is CC(C)[C@@]1(I)C(S)CCC[C@@H]1C.
What is the InChIKey of cis-(2S,3S)-2-iodo-3-methyl-2-propan-2-ylcyclohexane-1-thiol?
The InChIKey is CGYPIEPMZKWFTB-SMILAEQMSA-N. The full InChI is InChI=1S/C10H19IS/c1-7(2)10(11)8(3)5-4-6-9(10)12/h7-9,12H,4-6H2,1-3H3/t8-,9?,10-/m0/s1.
What are the key properties of cis-(2S,3S)-2-iodo-3-methyl-2-propan-2-ylcyclohexane-1-thiol?
cis-(2S,3S)-2-iodo-3-methyl-2-propan-2-ylcyclohexane-1-thiol has a molecular weight of 298.23 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-2-iodo-3-methyl-2-propan-2-ylcyclohexane-1-thiol is sourced from PubChem (CID 163483984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).