3-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol

C18H24O3S — CID 11823373

IUPAC3-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol
SMILESCC1(C)O[C@@H](C#CCO)[C@H](C(C)(C)CSc2ccccc2)O1
InChIInChI=1S/C18H24O3S/c1-17(2,13-22-14-9-6-5-7-10-14)16-15(11-8-12-19)20-18(3,4)21-16/h5-7,9-10,15-16,19H,12-13H2,1-4H3/t15-,16+/m0/s1
InChIKeyZCFOPWCKBYDTFB-JKSUJKDBSA-N
MW320.45 g/mol
LogP3.32
Rot. Bonds4

About 3-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol

3-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol (PubChem CID 11823373) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is 3-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol
PubChem CID11823373
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name3-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol
SMILESCC1(C)O[C@@H](C#CCO)[C@H](C(C)(C)CSc2ccccc2)O1
InChIInChI=1S/C18H24O3S/c1-17(2,13-22-14-9-6-5-7-10-14)16-15(11-8-12-19)20-18(3,4)21-16/h5-7,9-10,15-16,19H,12-13H2,1-4H3/t15-,16+/m0/s1
InChIKeyZCFOPWCKBYDTFB-JKSUJKDBSA-N
XLogP3.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 10977116
2-Methyl-2-(2-methyl-2-phenylsulfanylpropyl)-1,3-dioxolane
CID 15122645
(7S)-7-Methyl-7-[(phenylsulfanyl)methyl]-1,4-dioxaspiro[4.4]nonane
CID 71418403
1,3-Dioxolane, 2-methyl-2-[3-(phenylthio)propyl]-
CID 9991809
(5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane
CID 11186293
1-(Benzenesulfenylmethyl)-1-(2-methyl-1,3-dioxolan-2-yl)cyclopropane
CID 19774077
1-[(2-Methylpropan-2-yl)oxy]-6-phenylsulfanylhex-4-yn-2-ol
CID 21252999
2-Methyl-2-[1-[2-(phenylsulfanyl)ethyl]cyclopropyl]-1,3-dioxolan
CID 22042388
2-[1-(2-Phenylsulfanylethyl)cyclopropyl]-2-propyl-1,3-dioxolane
CID 22042411
2-Butyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane
CID 22042498
(4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane
CID 57173259

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol (CID 11823373) is 3-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol is CC1(C)O[C@@H](C#CCO)[C@H](C(C)(C)CSc2ccccc2)O1.
What is the InChIKey of 3-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol?
The InChIKey is ZCFOPWCKBYDTFB-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H24O3S/c1-17(2,13-22-14-9-6-5-7-10-14)16-15(11-8-12-19)20-18(3,4)21-16/h5-7,9-10,15-16,19H,12-13H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of 3-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol?
3-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol has a molecular weight of 320.45 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol is sourced from PubChem (CID 11823373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).