(3S,4R)-1-methylsulfanyl-4-(propan-2-ylamino)pyrrolidin-3-ol

C8H18N2OS — CID 167106962

IUPAC(3S,4R)-1-methylsulfanyl-4-(propan-2-ylamino)pyrrolidin-3-ol
SMILESCSN1C[C@H](O)[C@H](NC(C)C)C1
InChIInChI=1S/C8H18N2OS/c1-6(2)9-7-4-10(12-3)5-8(7)11/h6-9,11H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyRKNJJWHSUMVKKW-SFYZADRCSA-N
MW190.31 g/mol
LogP0.31
Rot. Bonds3

About (3S,4R)-1-methylsulfanyl-4-(propan-2-ylamino)pyrrolidin-3-ol

(3S,4R)-1-methylsulfanyl-4-(propan-2-ylamino)pyrrolidin-3-ol (PubChem CID 167106962) has the molecular formula C8H18N2OS and a molecular weight of 190.31 g/mol. Its IUPAC name is (3S,4R)-1-methylsulfanyl-4-(propan-2-ylamino)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-methylsulfanyl-4-(propan-2-ylamino)pyrrolidin-3-ol
PubChem CID167106962
Molecular FormulaC8H18N2OS
Molecular Weight190.31 g/mol
Exact Mass190.11
IUPAC Name(3S,4R)-1-methylsulfanyl-4-(propan-2-ylamino)pyrrolidin-3-ol
SMILESCSN1C[C@H](O)[C@H](NC(C)C)C1
InChIInChI=1S/C8H18N2OS/c1-6(2)9-7-4-10(12-3)5-8(7)11/h6-9,11H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyRKNJJWHSUMVKKW-SFYZADRCSA-N
XLogP0.31
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 176810875
(3S,4S)-4-(propan-2-ylamino)oxolan-3-ol
CID 93383484
(2R)-2-(propan-2-ylamino)cycloheptan-1-ol
CID 166814951
(3S,5R)-5-(propan-2-ylamino)piperidin-3-ol
CID 166561286
6-methyl-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane
CID 134435149
N-propan-2-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 20628086
trans-(1S,2S)-2-fluoro-N-propan-2-ylcyclohexan-1-amine
CID 165095676
trans-(1R,2R)-2-fluoro-N-propan-2-ylcyclopentan-1-amine
CID 126847843
(2S)-N,2-di(propan-2-yl)cyclopentan-1-amine
CID 90381453
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one
CID 130639287
N,2-di(propan-2-yl)cycloheptan-1-amine
CID 164647627
1-tert-butyl-N-propan-2-ylazetidin-3-amine
CID 130287809

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-methylsulfanyl-4-(propan-2-ylamino)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-methylsulfanyl-4-(propan-2-ylamino)pyrrolidin-3-ol (CID 167106962) is (3S,4R)-1-methylsulfanyl-4-(propan-2-ylamino)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-methylsulfanyl-4-(propan-2-ylamino)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-methylsulfanyl-4-(propan-2-ylamino)pyrrolidin-3-ol is CSN1C[C@H](O)[C@H](NC(C)C)C1.
What is the InChIKey of (3S,4R)-1-methylsulfanyl-4-(propan-2-ylamino)pyrrolidin-3-ol?
The InChIKey is RKNJJWHSUMVKKW-SFYZADRCSA-N. The full InChI is InChI=1S/C8H18N2OS/c1-6(2)9-7-4-10(12-3)5-8(7)11/h6-9,11H,4-5H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of (3S,4R)-1-methylsulfanyl-4-(propan-2-ylamino)pyrrolidin-3-ol?
(3S,4R)-1-methylsulfanyl-4-(propan-2-ylamino)pyrrolidin-3-ol has a molecular weight of 190.31 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-methylsulfanyl-4-(propan-2-ylamino)pyrrolidin-3-ol is sourced from PubChem (CID 167106962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).