(2,2-dichloro-1-methylcyclopropyl)methanethiol

C5H8Cl2S — CID 87775158

IUPAC(2,2-dichloro-1-methylcyclopropyl)methanethiol
SMILESCC1(CS)CC1(Cl)Cl
InChIInChI=1S/C5H8Cl2S/c1-4(3-8)2-5(4,6)7/h8H,2-3H2,1H3
InChIKeyJPVAIHAVAJDRFL-UHFFFAOYSA-N
MW171.09 g/mol
LogP2.50
Rot. Bonds1

About (2,2-dichloro-1-methylcyclopropyl)methanethiol

(2,2-dichloro-1-methylcyclopropyl)methanethiol (PubChem CID 87775158) has the molecular formula C5H8Cl2S and a molecular weight of 171.09 g/mol. Its IUPAC name is (2,2-dichloro-1-methylcyclopropyl)methanethiol.

Molecular Properties

Compound Name(2,2-dichloro-1-methylcyclopropyl)methanethiol
PubChem CID87775158
Molecular FormulaC5H8Cl2S
Molecular Weight171.09 g/mol
Exact Mass169.97
IUPAC Name(2,2-dichloro-1-methylcyclopropyl)methanethiol
SMILESCC1(CS)CC1(Cl)Cl
InChIInChI=1S/C5H8Cl2S/c1-4(3-8)2-5(4,6)7/h8H,2-3H2,1H3
InChIKeyJPVAIHAVAJDRFL-UHFFFAOYSA-N
XLogP2.50
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.09
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dichloro-1-methylcyclopropyl)methanethiol?
The IUPAC name of (2,2-dichloro-1-methylcyclopropyl)methanethiol (CID 87775158) is (2,2-dichloro-1-methylcyclopropyl)methanethiol.
What is the SMILES notation for (2,2-dichloro-1-methylcyclopropyl)methanethiol?
The canonical SMILES for (2,2-dichloro-1-methylcyclopropyl)methanethiol is CC1(CS)CC1(Cl)Cl.
What is the InChIKey of (2,2-dichloro-1-methylcyclopropyl)methanethiol?
The InChIKey is JPVAIHAVAJDRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2S/c1-4(3-8)2-5(4,6)7/h8H,2-3H2,1H3.
What are the key properties of (2,2-dichloro-1-methylcyclopropyl)methanethiol?
(2,2-dichloro-1-methylcyclopropyl)methanethiol has a molecular weight of 171.09 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-1-methylcyclopropyl)methanethiol is sourced from PubChem (CID 87775158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).