[(1S,2S,3S)-2-chloro-1-methyl-3-methylsulfanylcyclopropyl]benzene

C11H13ClS — CID 131033869

IUPAC[(1S,2S,3S)-2-chloro-1-methyl-3-methylsulfanylcyclopropyl]benzene
SMILESCS[C@@H]1[C@@H](Cl)[C@@]1(C)c1ccccc1
InChIInChI=1S/C11H13ClS/c1-11(9(12)10(11)13-2)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3/t9-,10-,11-/m1/s1
InChIKeyVKBCYTGNKLQEDO-GMTAPVOTSA-N
MW212.75 g/mol
LogP3.30
Rot. Bonds2

About [(1S,2S,3S)-2-chloro-1-methyl-3-methylsulfanylcyclopropyl]benzene

[(1S,2S,3S)-2-chloro-1-methyl-3-methylsulfanylcyclopropyl]benzene (PubChem CID 131033869) has the molecular formula C11H13ClS and a molecular weight of 212.75 g/mol. Its IUPAC name is [(1S,2S,3S)-2-chloro-1-methyl-3-methylsulfanylcyclopropyl]benzene.

Molecular Properties

Compound Name[(1S,2S,3S)-2-chloro-1-methyl-3-methylsulfanylcyclopropyl]benzene
PubChem CID131033869
Molecular FormulaC11H13ClS
Molecular Weight212.75 g/mol
Exact Mass212.04
IUPAC Name[(1S,2S,3S)-2-chloro-1-methyl-3-methylsulfanylcyclopropyl]benzene
SMILESCS[C@@H]1[C@@H](Cl)[C@@]1(C)c1ccccc1
InChIInChI=1S/C11H13ClS/c1-11(9(12)10(11)13-2)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3/t9-,10-,11-/m1/s1
InChIKeyVKBCYTGNKLQEDO-GMTAPVOTSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.75
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S)-2-methyl-2-phenyl-1,3-dihydroindene-1,3-diol
CID 125481717
3,4-dichloro-2,2-diphenylthietane
CID 5256015
1-fluoro-2,3-dimethyl-2,3-diphenylaziridine
CID 134994319
3,6-dimethyl-3,6-diphenylcyclohexa-1,4-diene
CID 618605
1-bromo-2,2,3-trimethyl-3-phenyl-1H-indene
CID 66887594
4-chloro-5-methyl-5-phenyl-4H-1,2-oxazole
CID 13228175
methanimine;(1-methylcyclopropyl)benzene
CID 163372964
[(2S,3R)-2,3-dimethyl-1-phenylcyclopropyl]benzene
CID 100931572
(1,2-dimethyl-2-phenylcyclopropyl)benzene
CID 3657661
2,3-dimethyl-3-phenylcyclobutan-1-ol
CID 175816648
(3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile
CID 51537056
(2,2-dibromo-1,3-dimethylcyclopropyl)benzene
CID 14471431

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-2-chloro-1-methyl-3-methylsulfanylcyclopropyl]benzene?
The IUPAC name of [(1S,2S,3S)-2-chloro-1-methyl-3-methylsulfanylcyclopropyl]benzene (CID 131033869) is [(1S,2S,3S)-2-chloro-1-methyl-3-methylsulfanylcyclopropyl]benzene.
What is the SMILES notation for [(1S,2S,3S)-2-chloro-1-methyl-3-methylsulfanylcyclopropyl]benzene?
The canonical SMILES for [(1S,2S,3S)-2-chloro-1-methyl-3-methylsulfanylcyclopropyl]benzene is CS[C@@H]1[C@@H](Cl)[C@@]1(C)c1ccccc1.
What is the InChIKey of [(1S,2S,3S)-2-chloro-1-methyl-3-methylsulfanylcyclopropyl]benzene?
The InChIKey is VKBCYTGNKLQEDO-GMTAPVOTSA-N. The full InChI is InChI=1S/C11H13ClS/c1-11(9(12)10(11)13-2)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3/t9-,10-,11-/m1/s1.
What are the key properties of [(1S,2S,3S)-2-chloro-1-methyl-3-methylsulfanylcyclopropyl]benzene?
[(1S,2S,3S)-2-chloro-1-methyl-3-methylsulfanylcyclopropyl]benzene has a molecular weight of 212.75 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S)-2-chloro-1-methyl-3-methylsulfanylcyclopropyl]benzene is sourced from PubChem (CID 131033869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).