(1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol

C14H26O3S2 — CID 14444541

IUPAC(1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol
SMILESCC[C@H](O)C1(CCCC2(C)OCCO2)SCCCS1
InChIInChI=1S/C14H26O3S2/c1-3-12(15)14(18-10-5-11-19-14)7-4-6-13(2)16-8-9-17-13/h12,15H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyJZNJFCUUPKJNRN-LBPRGKRZSA-N
MW306.49 g/mol
LogP3.26
Rot. Bonds6

About (1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol

(1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol (PubChem CID 14444541) has the molecular formula C14H26O3S2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol
PubChem CID14444541
Molecular FormulaC14H26O3S2
Molecular Weight306.49 g/mol
Exact Mass306.13
IUPAC Name(1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol
SMILESCC[C@H](O)C1(CCCC2(C)OCCO2)SCCCS1
InChIInChI=1S/C14H26O3S2/c1-3-12(15)14(18-10-5-11-19-14)7-4-6-13(2)16-8-9-17-13/h12,15H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyJZNJFCUUPKJNRN-LBPRGKRZSA-N
XLogP3.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol with MolForge

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Related Compounds

(1S,2S)-1-(1,3-dithian-2-yl)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 392653
1-(1,3-Dithian-2-yl)-2-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 496544
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol
CID 14604460
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethanol
CID 14604461
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
CID 134937582
(1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 135068811
2-(2-Methyl-[1,3]dithiolan-2-ylmethyl)-tetrahydro-pyran-3,4,5-triol
CID 576645
2beta,6beta-Adamantanebis(methanesulfonate)
CID 583625
1,3-Dithiane, 2-(3-hydroxybutyl)-2-[3-(1-ethoxyethoxy)propyl]-
CID 588566
1,3-Dithiane, 2-(3-hydroxypentyl)-2-[3-(1-ethoxyethoxy)propyl)]-
CID 593791
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
CID 10388120
2-(2-Methyl-1,3-dioxolan-2-yl)-1-(2-propan-2-yl-1,3-dithian-2-yl)ethanol
CID 10989993

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol?
The IUPAC name of (1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol (CID 14444541) is (1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol.
What is the SMILES notation for (1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol?
The canonical SMILES for (1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol is CC[C@H](O)C1(CCCC2(C)OCCO2)SCCCS1.
What is the InChIKey of (1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol?
The InChIKey is JZNJFCUUPKJNRN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H26O3S2/c1-3-12(15)14(18-10-5-11-19-14)7-4-6-13(2)16-8-9-17-13/h12,15H,3-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol?
(1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol has a molecular weight of 306.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol is sourced from PubChem (CID 14444541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).