(1S,2S,5R)-1-[dichloro-(4-methoxyphenyl)sulfinylmethyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol

C18H26Cl2O3S — CID 102523112

IUPAC(1S,2S,5R)-1-[dichloro-(4-methoxyphenyl)sulfinylmethyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
SMILESCOc1ccc(S(=O)C(Cl)(Cl)[C@]2(O)C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C18H26Cl2O3S/c1-12(2)16-10-5-13(3)11-17(16,21)18(19,20)24(22)15-8-6-14(23-4)7-9-15/h6-9,12-13,16,21H,5,10-11H2,1-4H3/t13-,16+,17+,24?/m1/s1
InChIKeyTXOPFTNLCXEHPZ-UFRWLJJJSA-N
MW393.38 g/mol
LogP4.76
Rot. Bonds5

About (1S,2S,5R)-1-[dichloro-(4-methoxyphenyl)sulfinylmethyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol

(1S,2S,5R)-1-[dichloro-(4-methoxyphenyl)sulfinylmethyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol (PubChem CID 102523112) has the molecular formula C18H26Cl2O3S and a molecular weight of 393.38 g/mol. Its IUPAC name is (1S,2S,5R)-1-[dichloro-(4-methoxyphenyl)sulfinylmethyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,5R)-1-[dichloro-(4-methoxyphenyl)sulfinylmethyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
PubChem CID102523112
Molecular FormulaC18H26Cl2O3S
Molecular Weight393.38 g/mol
Exact Mass392.10
IUPAC Name(1S,2S,5R)-1-[dichloro-(4-methoxyphenyl)sulfinylmethyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
SMILESCOc1ccc(S(=O)C(Cl)(Cl)[C@]2(O)C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C18H26Cl2O3S/c1-12(2)16-10-5-13(3)11-17(16,21)18(19,20)24(22)15-8-6-14(23-4)7-9-15/h6-9,12-13,16,21H,5,10-11H2,1-4H3/t13-,16+,17+,24?/m1/s1
InChIKeyTXOPFTNLCXEHPZ-UFRWLJJJSA-N
XLogP4.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,5R)-1-[dichloro-(4-methoxyphenyl)sulfinylmethyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol 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

1-(2,5-dimethoxyphenyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 63409211
(1S,2S,5R)-1-[hydroxy(diphenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 10925802
(1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 10850785
1-(4-methoxyphenyl)-3-methylcyclohexan-1-ol
CID 60794519
1-(3-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 60795197
(1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 101183743
1-(2,6-dimethoxyphenyl)-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 116809881
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate
CID 102076289
1-(hydroxymethyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 19844421
tert-butyl 2-(4-methoxyphenyl)sulfinylpropanoate
CID 66338151
methyl [(1R,2S,5R)-5-methyl-1-[(E)-2-phenylethenyl]-2-propan-2-ylcyclohexyl] carbonate
CID 15359437
1-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]ethanone
CID 142684025

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-1-[dichloro-(4-methoxyphenyl)sulfinylmethyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol?
The IUPAC name of (1S,2S,5R)-1-[dichloro-(4-methoxyphenyl)sulfinylmethyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol (CID 102523112) is (1S,2S,5R)-1-[dichloro-(4-methoxyphenyl)sulfinylmethyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for (1S,2S,5R)-1-[dichloro-(4-methoxyphenyl)sulfinylmethyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for (1S,2S,5R)-1-[dichloro-(4-methoxyphenyl)sulfinylmethyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol is COc1ccc(S(=O)C(Cl)(Cl)[C@]2(O)C[C@H](C)CC[C@H]2C(C)C)cc1.
What is the InChIKey of (1S,2S,5R)-1-[dichloro-(4-methoxyphenyl)sulfinylmethyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol?
The InChIKey is TXOPFTNLCXEHPZ-UFRWLJJJSA-N. The full InChI is InChI=1S/C18H26Cl2O3S/c1-12(2)16-10-5-13(3)11-17(16,21)18(19,20)24(22)15-8-6-14(23-4)7-9-15/h6-9,12-13,16,21H,5,10-11H2,1-4H3/t13-,16+,17+,24?/m1/s1.
What are the key properties of (1S,2S,5R)-1-[dichloro-(4-methoxyphenyl)sulfinylmethyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol?
(1S,2S,5R)-1-[dichloro-(4-methoxyphenyl)sulfinylmethyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol has a molecular weight of 393.38 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-1-[dichloro-(4-methoxyphenyl)sulfinylmethyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 102523112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).