(3-chloro-4-methoxyphenyl)sulfanylmethanethiol

C8H9ClOS2 — CID 117033706

IUPAC(3-chloro-4-methoxyphenyl)sulfanylmethanethiol
SMILESCOc1ccc(SCS)cc1Cl
InChIInChI=1S/C8H9ClOS2/c1-10-8-3-2-6(12-5-11)4-7(8)9/h2-4,11H,5H2,1H3
InChIKeyHCAQGVVIVBPNKH-UHFFFAOYSA-N
MW220.75 g/mol
LogP3.33
Rot. Bonds3

About (3-chloro-4-methoxyphenyl)sulfanylmethanethiol

(3-chloro-4-methoxyphenyl)sulfanylmethanethiol (PubChem CID 117033706) has the molecular formula C8H9ClOS2 and a molecular weight of 220.75 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)sulfanylmethanethiol.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl)sulfanylmethanethiol
PubChem CID117033706
Molecular FormulaC8H9ClOS2
Molecular Weight220.75 g/mol
Exact Mass219.98
IUPAC Name(3-chloro-4-methoxyphenyl)sulfanylmethanethiol
SMILESCOc1ccc(SCS)cc1Cl
InChIInChI=1S/C8H9ClOS2/c1-10-8-3-2-6(12-5-11)4-7(8)9/h2-4,11H,5H2,1H3
InChIKeyHCAQGVVIVBPNKH-UHFFFAOYSA-N
XLogP3.33
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.75
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol
CID 117033419
4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine
CID 117032711
2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine
CID 116853482
(3-chloro-4-methoxyphenyl)sulfanylhydrazine
CID 117036018
3-[(3-chloro-4-methoxyphenyl)sulfanylmethyl]azetidine
CID 117032119
4-(4-bromophenyl)sulfanyl-2-chloro-1-methoxybenzene
CID 91877375
2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-ol
CID 116852264
2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene
CID 79217437
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883
3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol
CID 83928473
2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene
CID 60801453
2-(4-bromophenyl)sulfanyl-1-(3-chloro-4-methoxyphenyl)ethanone
CID 43222143

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl)sulfanylmethanethiol?
The IUPAC name of (3-chloro-4-methoxyphenyl)sulfanylmethanethiol (CID 117033706) is (3-chloro-4-methoxyphenyl)sulfanylmethanethiol.
What is the SMILES notation for (3-chloro-4-methoxyphenyl)sulfanylmethanethiol?
The canonical SMILES for (3-chloro-4-methoxyphenyl)sulfanylmethanethiol is COc1ccc(SCS)cc1Cl.
What is the InChIKey of (3-chloro-4-methoxyphenyl)sulfanylmethanethiol?
The InChIKey is HCAQGVVIVBPNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClOS2/c1-10-8-3-2-6(12-5-11)4-7(8)9/h2-4,11H,5H2,1H3.
What are the key properties of (3-chloro-4-methoxyphenyl)sulfanylmethanethiol?
(3-chloro-4-methoxyphenyl)sulfanylmethanethiol has a molecular weight of 220.75 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl)sulfanylmethanethiol is sourced from PubChem (CID 117033706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).