1-(1,3-dithian-2-yl)prop-2-en-1-ol

C7H12OS2 — CID 15140623

IUPAC1-(1,3-dithian-2-yl)prop-2-en-1-ol
SMILESC=CC(O)C1SCCCS1
InChIInChI=1S/C7H12OS2/c1-2-6(8)7-9-4-3-5-10-7/h2,6-8H,1,3-5H2
InChIKeyKKZQFXHQRZNFNU-UHFFFAOYSA-N
MW176.31 g/mol
LogP1.73
Rot. Bonds2

About 1-(1,3-dithian-2-yl)prop-2-en-1-ol

1-(1,3-dithian-2-yl)prop-2-en-1-ol (PubChem CID 15140623) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)prop-2-en-1-ol
PubChem CID15140623
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name1-(1,3-dithian-2-yl)prop-2-en-1-ol
SMILESC=CC(O)C1SCCCS1
InChIInChI=1S/C7H12OS2/c1-2-6(8)7-9-4-3-5-10-7/h2,6-8H,1,3-5H2
InChIKeyKKZQFXHQRZNFNU-UHFFFAOYSA-N
XLogP1.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1,3-dithian-2-yl)but-2-en-1-ol
CID 12595238
(2S)-1-(1,3-dithian-2-ylidene)propan-2-ol
CID 14271501
4-Hydroxythiopyran, 2,3-dihydro-
CID 560299
1-(2-Hydroxybut-3-enylsulfanyl)but-3-en-2-ol
CID 57299370
1-(1,3-Dithian-4-yl)prop-2-en-1-ol
CID 88814444
2-Prop-2-enyl-1,3-dithian-4-ol
CID 88814445
(Z)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol
CID 11106170
(E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol
CID 14339837
(2S)-1-(1,3-dithian-2-yl)but-3-en-2-ol
CID 23729843
CID 53493538
CID 53493538
1-Propylsulfanylbut-3-en-2-ol
CID 101608557
1-(Methylsulfanyl)but-3-en-2-ol
CID 119096196

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-2-yl)prop-2-en-1-ol?
The IUPAC name of 1-(1,3-dithian-2-yl)prop-2-en-1-ol (CID 15140623) is 1-(1,3-dithian-2-yl)prop-2-en-1-ol.
What is the SMILES notation for 1-(1,3-dithian-2-yl)prop-2-en-1-ol?
The canonical SMILES for 1-(1,3-dithian-2-yl)prop-2-en-1-ol is C=CC(O)C1SCCCS1.
What is the InChIKey of 1-(1,3-dithian-2-yl)prop-2-en-1-ol?
The InChIKey is KKZQFXHQRZNFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-2-6(8)7-9-4-3-5-10-7/h2,6-8H,1,3-5H2.
What are the key properties of 1-(1,3-dithian-2-yl)prop-2-en-1-ol?
1-(1,3-dithian-2-yl)prop-2-en-1-ol has a molecular weight of 176.31 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 15140623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).