(2S)-1-(1,3-dithian-2-ylidene)propan-2-ol

C7H12OS2 — CID 14271501

IUPAC(2S)-1-(1,3-dithian-2-ylidene)propan-2-ol
SMILESC[C@H](O)C=C1SCCCS1
InChIInChI=1S/C7H12OS2/c1-6(8)5-7-9-3-2-4-10-7/h5-6,8H,2-4H2,1H3/t6-/m0/s1
InChIKeyFZDVUUAQDIBOKL-LURJTMIESA-N
MW176.31 g/mol
LogP2.08
Rot. Bonds1

About (2S)-1-(1,3-dithian-2-ylidene)propan-2-ol

(2S)-1-(1,3-dithian-2-ylidene)propan-2-ol (PubChem CID 14271501) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is (2S)-1-(1,3-dithian-2-ylidene)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1,3-dithian-2-ylidene)propan-2-ol
PubChem CID14271501
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name(2S)-1-(1,3-dithian-2-ylidene)propan-2-ol
SMILESC[C@H](O)C=C1SCCCS1
InChIInChI=1S/C7H12OS2/c1-6(8)5-7-9-3-2-4-10-7/h5-6,8H,2-4H2,1H3/t6-/m0/s1
InChIKeyFZDVUUAQDIBOKL-LURJTMIESA-N
XLogP2.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

InChI=1/C6H10OS2/c7-3-2-6-8-4-1-5-9-6/h2,7H,1,3-5H
CID 21581184
(Z)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol
CID 11106170
4,4-Bis(methylsulfanyl)but-3-en-2-ol
CID 13208549
(E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol
CID 14339837
1-(1,3-Dithian-2-yl)prop-2-en-1-ol
CID 15140623
(E)-4-butylsulfanyl-4-methylsulfanylbut-3-en-2-ol
CID 21673584
(E)-1-butylsulfanyl-1-methylsulfanylpent-1-en-3-ol
CID 21673585
4,4-Bis(ethylsulfanyl)but-3-en-2-ol
CID 53260355
1-(Methylsulfanyl)but-3-en-2-ol
CID 119096196
1-(2-Methyl-1,3-dithian-2-yl)prop-2-en-1-ol
CID 130130633
3-(1,3-Dithian-2-ylidene)butan-2-ol
CID 130147774
4-(1,3-Dithian-2-ylidene)butan-2-ol
CID 130151953

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-dithian-2-ylidene)propan-2-ol?
The IUPAC name of (2S)-1-(1,3-dithian-2-ylidene)propan-2-ol (CID 14271501) is (2S)-1-(1,3-dithian-2-ylidene)propan-2-ol.
What is the SMILES notation for (2S)-1-(1,3-dithian-2-ylidene)propan-2-ol?
The canonical SMILES for (2S)-1-(1,3-dithian-2-ylidene)propan-2-ol is C[C@H](O)C=C1SCCCS1.
What is the InChIKey of (2S)-1-(1,3-dithian-2-ylidene)propan-2-ol?
The InChIKey is FZDVUUAQDIBOKL-LURJTMIESA-N. The full InChI is InChI=1S/C7H12OS2/c1-6(8)5-7-9-3-2-4-10-7/h5-6,8H,2-4H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-1-(1,3-dithian-2-ylidene)propan-2-ol?
(2S)-1-(1,3-dithian-2-ylidene)propan-2-ol has a molecular weight of 176.31 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-dithian-2-ylidene)propan-2-ol is sourced from PubChem (CID 14271501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).