(3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-2-methylidenebutan-1-ol

C8H16O2S — CID 89167257

IUPAC(3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-2-methylidenebutan-1-ol
SMILESC=C(CO)[C@H](C)S[C@@H](C)CO
InChIInChI=1S/C8H16O2S/c1-6(4-9)8(3)11-7(2)5-10/h7-10H,1,4-5H2,2-3H3/t7-,8-/m0/s1
InChIKeyVSRMKBWCSSNRFD-YUMQZZPRSA-N
MW176.28 g/mol
LogP1.04
Rot. Bonds5

About (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-2-methylidenebutan-1-ol

(3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-2-methylidenebutan-1-ol (PubChem CID 89167257) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-2-methylidenebutan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-2-methylidenebutan-1-ol
PubChem CID89167257
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name(3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-2-methylidenebutan-1-ol
SMILESC=C(CO)[C@H](C)S[C@@H](C)CO
InChIInChI=1S/C8H16O2S/c1-6(4-9)8(3)11-7(2)5-10/h7-10H,1,4-5H2,2-3H3/t7-,8-/m0/s1
InChIKeyVSRMKBWCSSNRFD-YUMQZZPRSA-N
XLogP1.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-2-methylidenebutan-1-ol?
The IUPAC name of (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-2-methylidenebutan-1-ol (CID 89167257) is (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-2-methylidenebutan-1-ol.
What is the SMILES notation for (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-2-methylidenebutan-1-ol?
The canonical SMILES for (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-2-methylidenebutan-1-ol is C=C(CO)[C@H](C)S[C@@H](C)CO.
What is the InChIKey of (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-2-methylidenebutan-1-ol?
The InChIKey is VSRMKBWCSSNRFD-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H16O2S/c1-6(4-9)8(3)11-7(2)5-10/h7-10H,1,4-5H2,2-3H3/t7-,8-/m0/s1.
What are the key properties of (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-2-methylidenebutan-1-ol?
(3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-2-methylidenebutan-1-ol has a molecular weight of 176.28 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-2-methylidenebutan-1-ol is sourced from PubChem (CID 89167257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).