1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]ethanol

C10H13ClOS2 — CID 117375050

IUPAC1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]ethanol
SMILESCSc1cc(C(C)O)cc(Cl)c1SC
InChIInChI=1S/C10H13ClOS2/c1-6(12)7-4-8(11)10(14-3)9(5-7)13-2/h4-6,12H,1-3H3
InChIKeyUYXDOBZJTVMVRA-UHFFFAOYSA-N
MW248.80 g/mol
LogP3.84
Rot. Bonds3

About 1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]ethanol

1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]ethanol (PubChem CID 117375050) has the molecular formula C10H13ClOS2 and a molecular weight of 248.80 g/mol. Its IUPAC name is 1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]ethanol
PubChem CID117375050
Molecular FormulaC10H13ClOS2
Molecular Weight248.80 g/mol
Exact Mass248.01
IUPAC Name1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]ethanol
SMILESCSc1cc(C(C)O)cc(Cl)c1SC
InChIInChI=1S/C10H13ClOS2/c1-6(12)7-4-8(11)10(14-3)9(5-7)13-2/h4-6,12H,1-3H3
InChIKeyUYXDOBZJTVMVRA-UHFFFAOYSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.80
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methoxy-5-methylsulfanylphenyl)ethanol
CID 117337308
2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid
CID 117443401
1-(4-bromo-3-chloro-5-fluorophenyl)ethanol
CID 117386872
1-(7-chloro-2,3-dihydro-1H-inden-5-yl)ethanol
CID 84667304
2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine
CID 117436822
1-(4-amino-3-chlorophenyl)ethanol
CID 126971129
1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine
CID 117437299
(1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol
CID 104863661
1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol
CID 63814172
3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol
CID 107772304
1-(3,5-dichloro-4-methoxyphenyl)propane-1,2-diol
CID 85213872
1-chloro-5-fluoro-3-methyl-2-methylsulfanylbenzene
CID 119009781

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]ethanol?
The IUPAC name of 1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]ethanol (CID 117375050) is 1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]ethanol.
What is the SMILES notation for 1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]ethanol?
The canonical SMILES for 1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]ethanol is CSc1cc(C(C)O)cc(Cl)c1SC.
What is the InChIKey of 1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]ethanol?
The InChIKey is UYXDOBZJTVMVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClOS2/c1-6(12)7-4-8(11)10(14-3)9(5-7)13-2/h4-6,12H,1-3H3.
What are the key properties of 1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]ethanol?
1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]ethanol has a molecular weight of 248.80 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 117375050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).