(3S,5R)-3-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-5-methyloxolan-2-one

C9H16O3S — CID 129378054

IUPAC(3S,5R)-3-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](S[C@H](C)[C@H](C)O)C(=O)O1
InChIInChI=1S/C9H16O3S/c1-5-4-8(9(11)12-5)13-7(3)6(2)10/h5-8,10H,4H2,1-3H3/t5-,6+,7-,8+/m1/s1
InChIKeyMOEAFLAZZGOFBL-CWKFCGSDSA-N
MW204.29 g/mol
LogP1.19
Rot. Bonds3

About (3S,5R)-3-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-5-methyloxolan-2-one

(3S,5R)-3-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-5-methyloxolan-2-one (PubChem CID 129378054) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is (3S,5R)-3-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-5-methyloxolan-2-one
PubChem CID129378054
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name(3S,5R)-3-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](S[C@H](C)[C@H](C)O)C(=O)O1
InChIInChI=1S/C9H16O3S/c1-5-4-8(9(11)12-5)13-7(3)6(2)10/h5-8,10H,4H2,1-3H3/t5-,6+,7-,8+/m1/s1
InChIKeyMOEAFLAZZGOFBL-CWKFCGSDSA-N
XLogP1.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,5R)-3-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-5-methyloxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-(1-hydroxypropan-2-ylsulfanyl)-5-methyloxolan-2-one
CID 130735072
(3R,5R)-5-methyl-3-methylsulfanyloxolan-2-one
CID 10877260
(3S,5S)-3-[2-[di(propan-2-yl)amino]ethylsulfanyl]-5-methyloxolan-2-one
CID 97248224
5-methyl-3-propan-2-yloxolan-2-one
CID 29717
(3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one
CID 94732848
5-methyl-3-(2-methylpropanoyl)oxolan-2-one
CID 134895477
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate
CID 94870764
(3R,5S)-3,5-dimethyloxolan-2-one
CID 5324164
5-methyl-3-(1,3-oxazol-2-ylsulfanyl)oxolan-2-one
CID 130978509
(3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one
CID 95154271
(3S,5R)-3-(3,4-dimethylphenyl)sulfanyl-5-methyloxolan-2-one
CID 94824168
(5R)-3-(2-hydroxybut-3-enyl)-5-methyloxolan-2-one
CID 130736797

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-5-methyloxolan-2-one (CID 129378054) is (3S,5R)-3-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-5-methyloxolan-2-one is C[C@@H]1C[C@H](S[C@H](C)[C@H](C)O)C(=O)O1.
What is the InChIKey of (3S,5R)-3-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-5-methyloxolan-2-one?
The InChIKey is MOEAFLAZZGOFBL-CWKFCGSDSA-N. The full InChI is InChI=1S/C9H16O3S/c1-5-4-8(9(11)12-5)13-7(3)6(2)10/h5-8,10H,4H2,1-3H3/t5-,6+,7-,8+/m1/s1.
What are the key properties of (3S,5R)-3-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-5-methyloxolan-2-one?
(3S,5R)-3-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-5-methyloxolan-2-one has a molecular weight of 204.29 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-5-methyloxolan-2-one is sourced from PubChem (CID 129378054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).