1-(chloromethyl)-4-propan-2-ylsulfanylbenzene

C10H13ClS — CID 71758680

IUPAC1-(chloromethyl)-4-propan-2-ylsulfanylbenzene
SMILESCC(C)Sc1ccc(CCl)cc1
InChIInChI=1S/C10H13ClS/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyRVZMKOWZVXAGLT-UHFFFAOYSA-N
MW200.73 g/mol
LogP3.93
Rot. Bonds3

About 1-(chloromethyl)-4-propan-2-ylsulfanylbenzene

1-(chloromethyl)-4-propan-2-ylsulfanylbenzene (PubChem CID 71758680) has the molecular formula C10H13ClS and a molecular weight of 200.73 g/mol. Its IUPAC name is 1-(chloromethyl)-4-propan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-propan-2-ylsulfanylbenzene
PubChem CID71758680
Molecular FormulaC10H13ClS
Molecular Weight200.73 g/mol
Exact Mass200.04
IUPAC Name1-(chloromethyl)-4-propan-2-ylsulfanylbenzene
SMILESCC(C)Sc1ccc(CCl)cc1
InChIInChI=1S/C10H13ClS/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyRVZMKOWZVXAGLT-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.73
LogP ≤ 53.93
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

Benzene, 1-methyl-4-(methylthio)-
CID 69334
Benzyl 2-chloroethyl sulfide
CID 78036
Mecaptid
CID 168679
3-Chloropropyl phenyl sulfide
CID 269606
4-(Ethylthio)toluene
CID 136431
1-(Chloromethyl)-4-(methylthio)benzene
CID 70128
1-(Chloromethyl)-4-methanesulfonylbenzene
CID 123530
p-Tolyl ethyl sulfoxide
CID 138738
Benzene, 1-(ethylthio)-3-methyl-
CID 141922
Butyl p-tolyl sulfide
CID 304040
Chloromethyl p-Tolyl Sulfide
CID 1502059
1-{[(1E)-3-chloro-1-propenyl]sulfonyl}-4-methylbenzene
CID 6287825

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-propan-2-ylsulfanylbenzene?
The IUPAC name of 1-(chloromethyl)-4-propan-2-ylsulfanylbenzene (CID 71758680) is 1-(chloromethyl)-4-propan-2-ylsulfanylbenzene.
What is the SMILES notation for 1-(chloromethyl)-4-propan-2-ylsulfanylbenzene?
The canonical SMILES for 1-(chloromethyl)-4-propan-2-ylsulfanylbenzene is CC(C)Sc1ccc(CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-4-propan-2-ylsulfanylbenzene?
The InChIKey is RVZMKOWZVXAGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClS/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(chloromethyl)-4-propan-2-ylsulfanylbenzene?
1-(chloromethyl)-4-propan-2-ylsulfanylbenzene has a molecular weight of 200.73 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-propan-2-ylsulfanylbenzene is sourced from PubChem (CID 71758680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).