(1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane

C14H17ClOS — CID 11896919

IUPAC(1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane
SMILESCc1ccc([S@](=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2Cl)cc1
InChIInChI=1S/C14H17ClOS/c1-9-2-6-12(7-3-9)17(16)14-11-5-4-10(8-11)13(14)15/h2-3,6-7,10-11,13-14H,4-5,8H2,1H3/t10-,11+,13-,14-,17-/m0/s1
InChIKeyDGKCHUVGSCHSNA-VNQAHTJGSA-N
MW268.81 g/mol
LogP3.51
Rot. Bonds2

About (1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane

(1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane (PubChem CID 11896919) has the molecular formula C14H17ClOS and a molecular weight of 268.81 g/mol. Its IUPAC name is (1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane
PubChem CID11896919
Molecular FormulaC14H17ClOS
Molecular Weight268.81 g/mol
Exact Mass268.07
IUPAC Name(1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane
SMILESCc1ccc([S@](=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2Cl)cc1
InChIInChI=1S/C14H17ClOS/c1-9-2-6-12(7-3-9)17(16)14-11-5-4-10(8-11)13(14)15/h2-3,6-7,10-11,13-14H,4-5,8H2,1H3/t10-,11+,13-,14-,17-/m0/s1
InChIKeyDGKCHUVGSCHSNA-VNQAHTJGSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane with MolForge

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Related Compounds

2-chloro-3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptane
CID 5010569
2-(4-methylphenyl)sulfinylcyclopentan-1-one
CID 11064019
[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfinate
CID 102426587
(1S,2R,3R,6R)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol
CID 134933577
(1S,2R,3S,6S)-2-fluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexan-1-ol
CID 10400948
(R)-4-methylbenzenesulfinyl chloride
CID 98048897
2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one
CID 64909174
N,2-dimethyl-3-(4-methylphenyl)sulfinylcyclopentan-1-amine
CID 64904098
(1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one
CID 10683890
2,3-dichlorobicyclo[2.2.1]heptane
CID 3613638
1-(2-bromocyclopenta-2,4-dien-1-yl)sulfinyl-4-methylbenzene
CID 102320988
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane (CID 11896919) is (1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane is Cc1ccc([S@](=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2Cl)cc1.
What is the InChIKey of (1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane?
The InChIKey is DGKCHUVGSCHSNA-VNQAHTJGSA-N. The full InChI is InChI=1S/C14H17ClOS/c1-9-2-6-12(7-3-9)17(16)14-11-5-4-10(8-11)13(14)15/h2-3,6-7,10-11,13-14H,4-5,8H2,1H3/t10-,11+,13-,14-,17-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane?
(1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane has a molecular weight of 268.81 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 11896919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).