(4R)-3-(2-aminoethyl)-2-methyl-3-sulfanylhept-1-en-4-ol

C10H21NOS — CID 138651364

IUPAC(4R)-3-(2-aminoethyl)-2-methyl-3-sulfanylhept-1-en-4-ol
SMILESC=C(C)C(S)(CCN)[C@H](O)CCC
InChIInChI=1S/C10H21NOS/c1-4-5-9(12)10(13,6-7-11)8(2)3/h9,12-13H,2,4-7,11H2,1,3H3/t9-,10?/m1/s1
InChIKeyJMIKEVUSFQSEGT-YHMJZVADSA-N
MW203.35 g/mol
LogP1.74
Rot. Bonds6

About (4R)-3-(2-aminoethyl)-2-methyl-3-sulfanylhept-1-en-4-ol

(4R)-3-(2-aminoethyl)-2-methyl-3-sulfanylhept-1-en-4-ol (PubChem CID 138651364) has the molecular formula C10H21NOS and a molecular weight of 203.35 g/mol. Its IUPAC name is (4R)-3-(2-aminoethyl)-2-methyl-3-sulfanylhept-1-en-4-ol.

Molecular Properties

Compound Name(4R)-3-(2-aminoethyl)-2-methyl-3-sulfanylhept-1-en-4-ol
PubChem CID138651364
Molecular FormulaC10H21NOS
Molecular Weight203.35 g/mol
Exact Mass203.13
IUPAC Name(4R)-3-(2-aminoethyl)-2-methyl-3-sulfanylhept-1-en-4-ol
SMILESC=C(C)C(S)(CCN)[C@H](O)CCC
InChIInChI=1S/C10H21NOS/c1-4-5-9(12)10(13,6-7-11)8(2)3/h9,12-13H,2,4-7,11H2,1,3H3/t9-,10?/m1/s1
InChIKeyJMIKEVUSFQSEGT-YHMJZVADSA-N
XLogP1.74
TPSA46.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-(2-aminoethyl)-2-methyl-3-sulfanylhept-1-en-4-ol?
The IUPAC name of (4R)-3-(2-aminoethyl)-2-methyl-3-sulfanylhept-1-en-4-ol (CID 138651364) is (4R)-3-(2-aminoethyl)-2-methyl-3-sulfanylhept-1-en-4-ol.
What is the SMILES notation for (4R)-3-(2-aminoethyl)-2-methyl-3-sulfanylhept-1-en-4-ol?
The canonical SMILES for (4R)-3-(2-aminoethyl)-2-methyl-3-sulfanylhept-1-en-4-ol is C=C(C)C(S)(CCN)[C@H](O)CCC.
What is the InChIKey of (4R)-3-(2-aminoethyl)-2-methyl-3-sulfanylhept-1-en-4-ol?
The InChIKey is JMIKEVUSFQSEGT-YHMJZVADSA-N. The full InChI is InChI=1S/C10H21NOS/c1-4-5-9(12)10(13,6-7-11)8(2)3/h9,12-13H,2,4-7,11H2,1,3H3/t9-,10?/m1/s1.
What are the key properties of (4R)-3-(2-aminoethyl)-2-methyl-3-sulfanylhept-1-en-4-ol?
(4R)-3-(2-aminoethyl)-2-methyl-3-sulfanylhept-1-en-4-ol has a molecular weight of 203.35 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(2-aminoethyl)-2-methyl-3-sulfanylhept-1-en-4-ol is sourced from PubChem (CID 138651364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).