1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene

C10H13ClOS — CID 11106800

IUPAC1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene
SMILESCOC(Cl)CSc1ccc(C)cc1
InChIInChI=1S/C10H13ClOS/c1-8-3-5-9(6-4-8)13-7-10(11)12-2/h3-6,10H,7H2,1-2H3
InChIKeyGMHJGWQDBKPFAX-UHFFFAOYSA-N
MW216.73 g/mol
LogP3.30
Rot. Bonds4

About 1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene

1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene (PubChem CID 11106800) has the molecular formula C10H13ClOS and a molecular weight of 216.73 g/mol. Its IUPAC name is 1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene
PubChem CID11106800
Molecular FormulaC10H13ClOS
Molecular Weight216.73 g/mol
Exact Mass216.04
IUPAC Name1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene
SMILESCOC(Cl)CSc1ccc(C)cc1
InChIInChI=1S/C10H13ClOS/c1-8-3-5-9(6-4-8)13-7-10(11)12-2/h3-6,10H,7H2,1-2H3
InChIKeyGMHJGWQDBKPFAX-UHFFFAOYSA-N
XLogP3.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.73
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane
CID 155718948
1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene
CID 71336749
(2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol
CID 11401570
methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate
CID 102184120
1-(2-ethylsulfanylpropylsulfanyl)-4-methylbenzene
CID 146406080
2-ethoxy-3-(4-methylphenyl)sulfanylpropan-1-amine
CID 63070071
4-ethyl-1-(4-methylphenyl)sulfanylhexan-2-ol
CID 82920228
ethane;1-ethylsulfanyl-4-methylbenzene
CID 142940651
(2R)-1-(4-chlorophenoxy)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 35672224
1-[(2S,4S)-2,4-dimethoxy-4-methylhept-6-enyl]sulfanyl-4-methylbenzene
CID 101209935
tert-butyl-dimethyl-[1-(4-methylphenyl)sulfanylpropan-2-yloxy]silane
CID 12061429
1-(4-chlorophenyl)sulfanyl-3-(4-methylphenyl)propan-2-ol
CID 66145326

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene?
The IUPAC name of 1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene (CID 11106800) is 1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene.
What is the SMILES notation for 1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene?
The canonical SMILES for 1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene is COC(Cl)CSc1ccc(C)cc1.
What is the InChIKey of 1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene?
The InChIKey is GMHJGWQDBKPFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClOS/c1-8-3-5-9(6-4-8)13-7-10(11)12-2/h3-6,10H,7H2,1-2H3.
What are the key properties of 1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene?
1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene has a molecular weight of 216.73 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene is sourced from PubChem (CID 11106800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).