(4S)-1-chloro-4-(methylsulfanylmethyl)pyrrolidin-3-ol

C6H12ClNOS — CID 88953170

IUPAC(4S)-1-chloro-4-(methylsulfanylmethyl)pyrrolidin-3-ol
SMILESCSC[C@H]1CN(Cl)CC1O
InChIInChI=1S/C6H12ClNOS/c1-10-4-5-2-8(7)3-6(5)9/h5-6,9H,2-4H2,1H3/t5-,6?/m1/s1
InChIKeyJXIMWIWOIJERPY-LWOQYNTDSA-N
MW181.69 g/mol
LogP0.80
Rot. Bonds2

About (4S)-1-chloro-4-(methylsulfanylmethyl)pyrrolidin-3-ol

(4S)-1-chloro-4-(methylsulfanylmethyl)pyrrolidin-3-ol (PubChem CID 88953170) has the molecular formula C6H12ClNOS and a molecular weight of 181.69 g/mol. Its IUPAC name is (4S)-1-chloro-4-(methylsulfanylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(4S)-1-chloro-4-(methylsulfanylmethyl)pyrrolidin-3-ol
PubChem CID88953170
Molecular FormulaC6H12ClNOS
Molecular Weight181.69 g/mol
Exact Mass181.03
IUPAC Name(4S)-1-chloro-4-(methylsulfanylmethyl)pyrrolidin-3-ol
SMILESCSC[C@H]1CN(Cl)CC1O
InChIInChI=1S/C6H12ClNOS/c1-10-4-5-2-8(7)3-6(5)9/h5-6,9H,2-4H2,1H3/t5-,6?/m1/s1
InChIKeyJXIMWIWOIJERPY-LWOQYNTDSA-N
XLogP0.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.69
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-chloro-4-(methylsulfanylmethyl)pyrrolidin-3-ol?
The IUPAC name of (4S)-1-chloro-4-(methylsulfanylmethyl)pyrrolidin-3-ol (CID 88953170) is (4S)-1-chloro-4-(methylsulfanylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (4S)-1-chloro-4-(methylsulfanylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (4S)-1-chloro-4-(methylsulfanylmethyl)pyrrolidin-3-ol is CSC[C@H]1CN(Cl)CC1O.
What is the InChIKey of (4S)-1-chloro-4-(methylsulfanylmethyl)pyrrolidin-3-ol?
The InChIKey is JXIMWIWOIJERPY-LWOQYNTDSA-N. The full InChI is InChI=1S/C6H12ClNOS/c1-10-4-5-2-8(7)3-6(5)9/h5-6,9H,2-4H2,1H3/t5-,6?/m1/s1.
What are the key properties of (4S)-1-chloro-4-(methylsulfanylmethyl)pyrrolidin-3-ol?
(4S)-1-chloro-4-(methylsulfanylmethyl)pyrrolidin-3-ol has a molecular weight of 181.69 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-chloro-4-(methylsulfanylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 88953170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).