1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene

C11H13ClF2OS — CID 118848020

IUPAC1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene
SMILESCSc1cc(OC(F)F)ccc1CCCCl
InChIInChI=1S/C11H13ClF2OS/c1-16-10-7-9(15-11(13)14)5-4-8(10)3-2-6-12/h4-5,7,11H,2-3,6H2,1H3
InChIKeyPPTJJNOVLVFYGP-UHFFFAOYSA-N
MW266.74 g/mol
LogP4.18
Rot. Bonds6

About 1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene

1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene (PubChem CID 118848020) has the molecular formula C11H13ClF2OS and a molecular weight of 266.74 g/mol. Its IUPAC name is 1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene
PubChem CID118848020
Molecular FormulaC11H13ClF2OS
Molecular Weight266.74 g/mol
Exact Mass266.03
IUPAC Name1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene
SMILESCSc1cc(OC(F)F)ccc1CCCCl
InChIInChI=1S/C11H13ClF2OS/c1-16-10-7-9(15-11(13)14)5-4-8(10)3-2-6-12/h4-5,7,11H,2-3,6H2,1H3
InChIKeyPPTJJNOVLVFYGP-UHFFFAOYSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.74
LogP ≤ 54.18
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-bromo-4-(difluoromethoxy)-2-methylsulfanylbenzene
CID 119015899
1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one
CID 170836527
(E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 118814050
2-bromo-1-(3-bromopropyl)-4-(difluoromethoxy)benzene
CID 134625353
methyl 3-[4-(difluoromethoxy)-2-hydroxyphenyl]propanoate
CID 134634678
1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene
CID 118813230
4-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methylsulfanylbenzene
CID 19370417
3-[4-(difluoromethoxy)-2-fluorophenyl]propanal
CID 134621994
N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine
CID 60658322
1-bromo-1-[4-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
CID 134615938
2-(4-methoxy-2-methylsulfanylphenyl)ethanesulfonyl chloride
CID 84811999
3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile
CID 118818436

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene?
The IUPAC name of 1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene (CID 118848020) is 1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene.
What is the SMILES notation for 1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene?
The canonical SMILES for 1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene is CSc1cc(OC(F)F)ccc1CCCCl.
What is the InChIKey of 1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene?
The InChIKey is PPTJJNOVLVFYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2OS/c1-16-10-7-9(15-11(13)14)5-4-8(10)3-2-6-12/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of 1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene?
1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene has a molecular weight of 266.74 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene is sourced from PubChem (CID 118848020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).