(2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol

C12H22OS2 — CID 10490690

IUPAC(2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol
SMILESC=CCCCC1(C[C@H](C)O)SCCCS1
InChIInChI=1S/C12H22OS2/c1-3-4-5-7-12(10-11(2)13)14-8-6-9-15-12/h3,11,13H,1,4-10H2,2H3/t11-/m0/s1
InChIKeySXNWEBQUSGJNJP-NSHDSACASA-N
MW246.44 g/mol
LogP3.68
Rot. Bonds6

About (2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol

(2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol (PubChem CID 10490690) has the molecular formula C12H22OS2 and a molecular weight of 246.44 g/mol. Its IUPAC name is (2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol
PubChem CID10490690
Molecular FormulaC12H22OS2
Molecular Weight246.44 g/mol
Exact Mass246.11
IUPAC Name(2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol
SMILESC=CCCCC1(C[C@H](C)O)SCCCS1
InChIInChI=1S/C12H22OS2/c1-3-4-5-7-12(10-11(2)13)14-8-6-9-15-12/h3,11,13H,1,4-10H2,2H3/t11-/m0/s1
InChIKeySXNWEBQUSGJNJP-NSHDSACASA-N
XLogP3.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-but-3-enyl-1,3-dithian-2-yl)propan-2-ol
CID 14358973
3-Bis(methylthio)-1-nonene-4-ol
CID 129725645
(1R)-1-[2-[(E)-5-hydroxypent-3-enyl]-1,3-dithian-2-yl]hexan-1-ol
CID 135030457
2-(2-Pent-4-enyl-1,3-dithian-2-yl)ethanol
CID 139252756
(s)-4-(2-Vinyl-1,3-dithian-2-yl)butan-2-ol
CID 145997421
1-(1,3-Dithian-2-yl)hept-6-en-3-ol
CID 583233
5-(2-But-3-enyl-1,3-dithian-2-yl)pentan-2-ol
CID 10901377
(3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol
CID 10901871
5-(2-Pent-4-enyl-1,3-dithian-2-yl)pentan-2-ol
CID 11737426
1,3-Dithiane-2-propanol, alpha-3-butenyl-, (R)-
CID 14683343
4-(2-But-3-enyl-1,3-dithian-2-yl)butan-1-ol
CID 121013061
S-(2-hydroxydec-9-enyl) ethanethioate
CID 19707542

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol?
The IUPAC name of (2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol (CID 10490690) is (2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol is C=CCCCC1(C[C@H](C)O)SCCCS1.
What is the InChIKey of (2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol?
The InChIKey is SXNWEBQUSGJNJP-NSHDSACASA-N. The full InChI is InChI=1S/C12H22OS2/c1-3-4-5-7-12(10-11(2)13)14-8-6-9-15-12/h3,11,13H,1,4-10H2,2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol?
(2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol has a molecular weight of 246.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol is sourced from PubChem (CID 10490690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).