3-(aminomethyl)-4-sulfanylpentane-1,2-diol

C6H15NO2S — CID 87213631

IUPAC3-(aminomethyl)-4-sulfanylpentane-1,2-diol
SMILESCC(S)C(CN)C(O)CO
InChIInChI=1S/C6H15NO2S/c1-4(10)5(2-7)6(9)3-8/h4-6,8-10H,2-3,7H2,1H3
InChIKeyMQRRJMMYMBBNQO-UHFFFAOYSA-N
MW165.26 g/mol
LogP-0.77
Rot. Bonds4

About 3-(aminomethyl)-4-sulfanylpentane-1,2-diol

3-(aminomethyl)-4-sulfanylpentane-1,2-diol (PubChem CID 87213631) has the molecular formula C6H15NO2S and a molecular weight of 165.26 g/mol. Its IUPAC name is 3-(aminomethyl)-4-sulfanylpentane-1,2-diol.

Molecular Properties

Compound Name3-(aminomethyl)-4-sulfanylpentane-1,2-diol
PubChem CID87213631
Molecular FormulaC6H15NO2S
Molecular Weight165.26 g/mol
Exact Mass165.08
IUPAC Name3-(aminomethyl)-4-sulfanylpentane-1,2-diol
SMILESCC(S)C(CN)C(O)CO
InChIInChI=1S/C6H15NO2S/c1-4(10)5(2-7)6(9)3-8/h4-6,8-10H,2-3,7H2,1H3
InChIKeyMQRRJMMYMBBNQO-UHFFFAOYSA-N
XLogP-0.77
TPSA66.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol
CID 161456248
(2R,3R)-butane-1,2,3-triol
CID 6398419
(2S,3R)-3-propan-2-ylbutane-1,2,4-triol
CID 10558771
(2R,3R)-4-aminobutane-1,2,3-triol
CID 25150845
4-amino-2-sulfanylbutane-1,3-diol
CID 57281625
(2R,3R)-3-aminobutane-1,2-diol
CID 14325608
3-methylbutane-1,2-diol;propane
CID 87383548
(3R,4R)-pentane-1,2,3,4-tetrol
CID 89370817
(2R,3S,4R,6R)-7-amino-5-methylheptane-1,2,3,4,6-pentol
CID 155375199
(2S,3S)-3-ethyl-4-methylpentane-1,2-diol
CID 15101929
(2R,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol
CID 22863347
(2S)-2-amino-3-sulfanylbutan-1-ol
CID 151475591

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-sulfanylpentane-1,2-diol?
The IUPAC name of 3-(aminomethyl)-4-sulfanylpentane-1,2-diol (CID 87213631) is 3-(aminomethyl)-4-sulfanylpentane-1,2-diol.
What is the SMILES notation for 3-(aminomethyl)-4-sulfanylpentane-1,2-diol?
The canonical SMILES for 3-(aminomethyl)-4-sulfanylpentane-1,2-diol is CC(S)C(CN)C(O)CO.
What is the InChIKey of 3-(aminomethyl)-4-sulfanylpentane-1,2-diol?
The InChIKey is MQRRJMMYMBBNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2S/c1-4(10)5(2-7)6(9)3-8/h4-6,8-10H,2-3,7H2,1H3.
What are the key properties of 3-(aminomethyl)-4-sulfanylpentane-1,2-diol?
3-(aminomethyl)-4-sulfanylpentane-1,2-diol has a molecular weight of 165.26 g/mol, XLogP of -0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-sulfanylpentane-1,2-diol is sourced from PubChem (CID 87213631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).