1-(3-chloropropylsulfanyl)-2-methoxybenzene

C10H13ClOS — CID 57163919

IUPAC1-(3-chloropropylsulfanyl)-2-methoxybenzene
SMILESCOc1ccccc1SCCCCl
InChIInChI=1S/C10H13ClOS/c1-12-9-5-2-3-6-10(9)13-8-4-7-11/h2-3,5-6H,4,7-8H2,1H3
InChIKeyPPOBOKRRTWFJJE-UHFFFAOYSA-N
MW216.73 g/mol
LogP3.42
Rot. Bonds5

About 1-(3-chloropropylsulfanyl)-2-methoxybenzene

1-(3-chloropropylsulfanyl)-2-methoxybenzene (PubChem CID 57163919) has the molecular formula C10H13ClOS and a molecular weight of 216.73 g/mol. Its IUPAC name is 1-(3-chloropropylsulfanyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(3-chloropropylsulfanyl)-2-methoxybenzene
PubChem CID57163919
Molecular FormulaC10H13ClOS
Molecular Weight216.73 g/mol
Exact Mass216.04
IUPAC Name1-(3-chloropropylsulfanyl)-2-methoxybenzene
SMILESCOc1ccccc1SCCCCl
InChIInChI=1S/C10H13ClOS/c1-12-9-5-2-3-6-10(9)13-8-4-7-11/h2-3,5-6H,4,7-8H2,1H3
InChIKeyPPOBOKRRTWFJJE-UHFFFAOYSA-N
XLogP3.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.73
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-2-[(E)-4-(2-methoxyphenyl)sulfanylbut-2-enyl]sulfanylbenzene
CID 60593855
1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene
CID 58500338
2-(3-chloropropylsulfanyl)aniline;hydrochloride
CID 142778993
1-(4-chlorobutoxy)-2-methoxybenzene
CID 22048718
1-[2-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]ethanone
CID 61292258
[4-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]methanamine
CID 61291497
1-(1-deuterio-1-protio(113C)ethyl)sulfanyl-2-methoxybenzene
CID 58500194
2-(ethylamino)-6-(2-methoxyphenyl)sulfanyl-2-methylhexan-1-ol
CID 64821924
tert-butylbenzene;1-(3,3-dimethylbutylsulfanyl)-2-methoxybenzene;bis(2,2-dimethylpropane)
CID 161257204
(1R)-4-chloro-1-(2-methoxyphenyl)butan-1-ol
CID 94256955
1-(chloromethyl)-2-(2-methoxyphenyl)sulfanylbenzene
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4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 20992099

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropylsulfanyl)-2-methoxybenzene?
The IUPAC name of 1-(3-chloropropylsulfanyl)-2-methoxybenzene (CID 57163919) is 1-(3-chloropropylsulfanyl)-2-methoxybenzene.
What is the SMILES notation for 1-(3-chloropropylsulfanyl)-2-methoxybenzene?
The canonical SMILES for 1-(3-chloropropylsulfanyl)-2-methoxybenzene is COc1ccccc1SCCCCl.
What is the InChIKey of 1-(3-chloropropylsulfanyl)-2-methoxybenzene?
The InChIKey is PPOBOKRRTWFJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClOS/c1-12-9-5-2-3-6-10(9)13-8-4-7-11/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 1-(3-chloropropylsulfanyl)-2-methoxybenzene?
1-(3-chloropropylsulfanyl)-2-methoxybenzene has a molecular weight of 216.73 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfanyl)-2-methoxybenzene is sourced from PubChem (CID 57163919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).