(2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol

C6H13ClOS — CID 55300966

IUPAC(2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol
SMILESC[C@H](SCCCl)[C@@H](C)O
InChIInChI=1S/C6H13ClOS/c1-5(8)6(2)9-4-3-7/h5-6,8H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyGCTIPWDOCHXFNI-RITPCOANSA-N
MW168.69 g/mol
LogP1.73
Rot. Bonds4

About (2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol

(2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol (PubChem CID 55300966) has the molecular formula C6H13ClOS and a molecular weight of 168.69 g/mol. Its IUPAC name is (2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol
PubChem CID55300966
Molecular FormulaC6H13ClOS
Molecular Weight168.69 g/mol
Exact Mass168.04
IUPAC Name(2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol
SMILESC[C@H](SCCCl)[C@@H](C)O
InChIInChI=1S/C6H13ClOS/c1-5(8)6(2)9-4-3-7/h5-6,8H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyGCTIPWDOCHXFNI-RITPCOANSA-N
XLogP1.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.69
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol?
The IUPAC name of (2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol (CID 55300966) is (2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol.
What is the SMILES notation for (2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol?
The canonical SMILES for (2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol is C[C@H](SCCCl)[C@@H](C)O.
What is the InChIKey of (2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol?
The InChIKey is GCTIPWDOCHXFNI-RITPCOANSA-N. The full InChI is InChI=1S/C6H13ClOS/c1-5(8)6(2)9-4-3-7/h5-6,8H,3-4H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of (2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol?
(2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol has a molecular weight of 168.69 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol is sourced from PubChem (CID 55300966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).