1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol

C8H16OS3 — CID 23389559

IUPAC1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol
SMILESCC(O)CSCCC1SCCS1
InChIInChI=1S/C8H16OS3/c1-7(9)6-10-3-2-8-11-4-5-12-8/h7-9H,2-6H2,1H3
InChIKeyKDLXMYPEPORPBV-UHFFFAOYSA-N
MW224.42 g/mol
LogP2.30
Rot. Bonds5

About 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol

1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol (PubChem CID 23389559) has the molecular formula C8H16OS3 and a molecular weight of 224.42 g/mol. Its IUPAC name is 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol
PubChem CID23389559
Molecular FormulaC8H16OS3
Molecular Weight224.42 g/mol
Exact Mass224.04
IUPAC Name1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol
SMILESCC(O)CSCCC1SCCS1
InChIInChI=1S/C8H16OS3/c1-7(9)6-10-3-2-8-11-4-5-12-8/h7-9H,2-6H2,1H3
InChIKeyKDLXMYPEPORPBV-UHFFFAOYSA-N
XLogP2.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-3-[5-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]naphthalen-1-yl]oxypropan-2-ol
CID 23389539
2-[2-(1,3-dithiolan-2-yl)ethyl]-1,3-dithiolane
CID 13199381
2-(2-methylpropylsulfanyl)ethylcyclopropane
CID 130718776
4-(2-hydroxypropylsulfanyl)butan-1-ol
CID 141337745
(2S)-1-ethylsulfanylpropan-2-ol
CID 10866320
1-[2-[3-(2-hydroxypropylsulfanyl)-2-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propyl]sulfanylethylsulfanyl]propan-2-ol
CID 91170500
1-(cyclopentylmethylsulfanyl)propan-2-ol
CID 63119780
(2R)-1-[2-(diethylamino)ethylsulfanyl]propan-2-ol
CID 106933404
1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid
CID 88837703
3-[(2R)-2-hydroxypropyl]sulfanylpropane-1,2-diol
CID 106933414
1-(3-trimethoxysilylpropylsulfanyl)propan-2-ol
CID 20776575
1-[2-(1,3-dithiolan-2-ylmethylsulfanyl)ethoxy]-2-methylprop-2-en-1-ol
CID 167045982

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol?
The IUPAC name of 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol (CID 23389559) is 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol.
What is the SMILES notation for 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol?
The canonical SMILES for 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol is CC(O)CSCCC1SCCS1.
What is the InChIKey of 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol?
The InChIKey is KDLXMYPEPORPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS3/c1-7(9)6-10-3-2-8-11-4-5-12-8/h7-9H,2-6H2,1H3.
What are the key properties of 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol?
1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol has a molecular weight of 224.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol is sourced from PubChem (CID 23389559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).