(4S)-4-(benzylsulfanylmethyl)-2,2-dimethyl-1,3-dioxolane

C13H18O2S — CID 10514107

IUPAC(4S)-4-(benzylsulfanylmethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@@H](CSCc2ccccc2)O1
InChIInChI=1S/C13H18O2S/c1-13(2)14-8-12(15-13)10-16-9-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-/m0/s1
InChIKeyASFNJHFSZHOCNA-LBPRGKRZSA-N
MW238.35 g/mol
LogP3.07
Rot. Bonds4

About (4S)-4-(benzylsulfanylmethyl)-2,2-dimethyl-1,3-dioxolane

(4S)-4-(benzylsulfanylmethyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 10514107) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (4S)-4-(benzylsulfanylmethyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-(benzylsulfanylmethyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID10514107
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(4S)-4-(benzylsulfanylmethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@@H](CSCc2ccccc2)O1
InChIInChI=1S/C13H18O2S/c1-13(2)14-8-12(15-13)10-16-9-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-/m0/s1
InChIKeyASFNJHFSZHOCNA-LBPRGKRZSA-N
XLogP3.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Benzylsulfinyl)-3-ethoxy-2-propanol
CID 3670604
1-(Benzylsulfinyl)-3-isopropoxy-2-propanol
CID 2843110
2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
{[(2,2-Dimethoxyethyl)sulfanyl]methyl}benzene
CID 238673
1-(Benzylthio)-3-methoxy-2-propanol
CID 5338951
3,3-Diethoxypropylsulfanylmethylbenzene
CID 10610987
Benzylthioather
CID 121217266
2-(Benzylsulfanylmethyl)oxolane
CID 126611605
3-Methoxypropylsulfanylmethylbenzene
CID 155183697
{[(2,2-Diethoxyethyl)sulfanyl]methyl}benzene
CID 271892
Propan-2-yl 2-benzylsulfanylacetate
CID 54355165
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 10977116

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(benzylsulfanylmethyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-(benzylsulfanylmethyl)-2,2-dimethyl-1,3-dioxolane (CID 10514107) is (4S)-4-(benzylsulfanylmethyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-(benzylsulfanylmethyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-(benzylsulfanylmethyl)-2,2-dimethyl-1,3-dioxolane is CC1(C)OC[C@@H](CSCc2ccccc2)O1.
What is the InChIKey of (4S)-4-(benzylsulfanylmethyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is ASFNJHFSZHOCNA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18O2S/c1-13(2)14-8-12(15-13)10-16-9-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (4S)-4-(benzylsulfanylmethyl)-2,2-dimethyl-1,3-dioxolane?
(4S)-4-(benzylsulfanylmethyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 238.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(benzylsulfanylmethyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 10514107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).