(1S)-1-chloro-2-phenylethanethiol

C8H9ClS — CID 124584825

IUPAC(1S)-1-chloro-2-phenylethanethiol
SMILESS[C@@H](Cl)Cc1ccccc1
InChIInChI=1S/C8H9ClS/c9-8(10)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2/t8-/m1/s1
InChIKeyWICOYGSCTUVZCE-MRVPVSSYSA-N
MW172.68 g/mol
LogP2.72
Rot. Bonds2

About (1S)-1-chloro-2-phenylethanethiol

(1S)-1-chloro-2-phenylethanethiol (PubChem CID 124584825) has the molecular formula C8H9ClS and a molecular weight of 172.68 g/mol. Its IUPAC name is (1S)-1-chloro-2-phenylethanethiol.

Molecular Properties

Compound Name(1S)-1-chloro-2-phenylethanethiol
PubChem CID124584825
Molecular FormulaC8H9ClS
Molecular Weight172.68 g/mol
Exact Mass172.01
IUPAC Name(1S)-1-chloro-2-phenylethanethiol
SMILESS[C@@H](Cl)Cc1ccccc1
InChIInChI=1S/C8H9ClS/c9-8(10)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2/t8-/m1/s1
InChIKeyWICOYGSCTUVZCE-MRVPVSSYSA-N
XLogP2.72
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.68
LogP ≤ 52.72
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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Related Compounds

1-chloro-2-phenylethanol;hydrochloride
CID 174648603
[(2R)-2-chloro-2-[(1S)-1-chloro-2-phenylethoxy]ethyl]benzene
CID 98043941
N,1-dichloro-2-phenylethanamine
CID 87755086
2-phenyl-1-trimethylsilylethanethiol
CID 3849322
CID 174835367
CID 174835367
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
4-amino-1-phenylbutane-2-thiol
CID 87625270
1,1,1-trifluoro-3-phenylpropane-2-thiol
CID 71774417
3-phenyl-2-sulfanylpropanethioic S-acid
CID 87523491
(3-bromo-3-chloro-2-methylpropyl)benzene
CID 69284055
(2R)-2-chloro-3-phenylpropanoic acid;hydrochloride
CID 87933101
1,3-diphenylpropan-2-ylsilane
CID 123615026

Frequently Asked Questions

What is the IUPAC name of (1S)-1-chloro-2-phenylethanethiol?
The IUPAC name of (1S)-1-chloro-2-phenylethanethiol (CID 124584825) is (1S)-1-chloro-2-phenylethanethiol.
What is the SMILES notation for (1S)-1-chloro-2-phenylethanethiol?
The canonical SMILES for (1S)-1-chloro-2-phenylethanethiol is S[C@@H](Cl)Cc1ccccc1.
What is the InChIKey of (1S)-1-chloro-2-phenylethanethiol?
The InChIKey is WICOYGSCTUVZCE-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H9ClS/c9-8(10)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2/t8-/m1/s1.
What are the key properties of (1S)-1-chloro-2-phenylethanethiol?
(1S)-1-chloro-2-phenylethanethiol has a molecular weight of 172.68 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-chloro-2-phenylethanethiol is sourced from PubChem (CID 124584825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).