(4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol

C11H25NO2S — CID 22844602

IUPAC(4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol
SMILESCC(C)C[C@H](N)C(O)C(O)CSC(C)C
InChIInChI=1S/C11H25NO2S/c1-7(2)5-9(12)11(14)10(13)6-15-8(3)4/h7-11,13-14H,5-6,12H2,1-4H3/t9-,10?,11?/m0/s1
InChIKeyJXFUNWXJDLOMFH-WHXUTIOJSA-N
MW235.39 g/mol
LogP1.22
Rot. Bonds7

About (4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol

(4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol (PubChem CID 22844602) has the molecular formula C11H25NO2S and a molecular weight of 235.39 g/mol. Its IUPAC name is (4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol.

Molecular Properties

Compound Name(4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol
PubChem CID22844602
Molecular FormulaC11H25NO2S
Molecular Weight235.39 g/mol
Exact Mass235.16
IUPAC Name(4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol
SMILESCC(C)C[C@H](N)C(O)C(O)CSC(C)C
InChIInChI=1S/C11H25NO2S/c1-7(2)5-9(12)11(14)10(13)6-15-8(3)4/h7-11,13-14H,5-6,12H2,1-4H3/t9-,10?,11?/m0/s1
InChIKeyJXFUNWXJDLOMFH-WHXUTIOJSA-N
XLogP1.22
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.39
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-amino-6-methyl-1-(3-methylbutylsulfanyl)heptan-3-ol
CID 13891079
(2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol
CID 15814456
4-Amino-5-cyclohexyl-1-methylthio-2,3-pentanediol hydrochloride
CID 17846772
1-Amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol;hydrochloride
CID 17846835
(2R,3R,4S)-4-amino-6-cyclohexyl-1-propan-2-ylsulfanylhexane-2,3-diol
CID 18632650
(2S,3R,4S)-4-amino-6-cyclohexyl-1-propan-2-ylsulfanylhexane-2,3-diol
CID 18632653
(2RS,3RS,4S)-4-amino-1-isopropylthio-6-methyl-2,3-heptanediol hydrochloride
CID 22844601
(2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfonylheptane-2,3-diol;hydrochloride
CID 22853877
(2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfonylheptane-2,3-diol
CID 22853878
(2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol;hydrochloride
CID 22853879
4-Amino-2,6-dimethyl-2-(2-methylpropylsulfanyl)heptan-3-ol
CID 53704263
(3S,4S)-4-amino-6-methyl-1-(3-methylbutylsulfinyl)heptan-3-ol
CID 57227714

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol?
The IUPAC name of (4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol (CID 22844602) is (4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol.
What is the SMILES notation for (4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol?
The canonical SMILES for (4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol is CC(C)C[C@H](N)C(O)C(O)CSC(C)C.
What is the InChIKey of (4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol?
The InChIKey is JXFUNWXJDLOMFH-WHXUTIOJSA-N. The full InChI is InChI=1S/C11H25NO2S/c1-7(2)5-9(12)11(14)10(13)6-15-8(3)4/h7-11,13-14H,5-6,12H2,1-4H3/t9-,10?,11?/m0/s1.
What are the key properties of (4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol?
(4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol has a molecular weight of 235.39 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol is sourced from PubChem (CID 22844602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).