(2S)-1-(2,5-dimethylthian-3-yl)hex-5-en-2-ol

C13H24OS — CID 54022884

IUPAC(2S)-1-(2,5-dimethylthian-3-yl)hex-5-en-2-ol
SMILESC=CCC[C@H](O)CC1CC(C)CSC1C
InChIInChI=1S/C13H24OS/c1-4-5-6-13(14)8-12-7-10(2)9-15-11(12)3/h4,10-14H,1,5-9H2,2-3H3/t10?,11?,12?,13-/m0/s1
InChIKeyLADUYIOAAYMFII-SKQCGHHBSA-N
MW228.40 g/mol
LogP3.48
Rot. Bonds5

About (2S)-1-(2,5-dimethylthian-3-yl)hex-5-en-2-ol

(2S)-1-(2,5-dimethylthian-3-yl)hex-5-en-2-ol (PubChem CID 54022884) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is (2S)-1-(2,5-dimethylthian-3-yl)hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,5-dimethylthian-3-yl)hex-5-en-2-ol
PubChem CID54022884
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name(2S)-1-(2,5-dimethylthian-3-yl)hex-5-en-2-ol
SMILESC=CCC[C@H](O)CC1CC(C)CSC1C
InChIInChI=1S/C13H24OS/c1-4-5-6-13(14)8-12-7-10(2)9-15-11(12)3/h4,10-14H,1,5-9H2,2-3H3/t10?,11?,12?,13-/m0/s1
InChIKeyLADUYIOAAYMFII-SKQCGHHBSA-N
XLogP3.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-1-(1,3-dithian-2-ylidene)-2-methyloctan-3-ol
CID 388415
1-(1,3-Dithian-2-ylidene)-2-methyl-3-octanol
CID 496246
(2S)-1-(2-methyl-2-propan-2-ylthian-3-yl)hex-5-en-2-ol
CID 53720917
3-(Thian-2-yl)hex-5-en-1-ol
CID 56975610
(2S)-1-(5-methyl-2-propan-2-ylthian-3-yl)hex-5-en-2-ol
CID 57150287
1-[(2R)-2,5-dimethylthian-3-yl]hex-5-en-1-ol
CID 69956042
(2R)-2,5-dimethyl-3-(thian-2-yl)hex-5-en-1-ol
CID 69956044
1-(5-Methylthian-3-yl)hex-5-en-1-ol
CID 69957425
5-Methyl-3-(thian-2-yl)hex-5-en-1-ol
CID 69957426
1-(2,3-Dihydrothiophen-2-yl)-5-methylhexan-3-ol
CID 71013581
1-(2,3-Dihydrothiophen-3-yl)hexan-1-ol
CID 173031782
1-(2,3-Dihydrothiophen-3-yl)-3-ethylheptan-1-ol
CID 175550640

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,5-dimethylthian-3-yl)hex-5-en-2-ol?
The IUPAC name of (2S)-1-(2,5-dimethylthian-3-yl)hex-5-en-2-ol (CID 54022884) is (2S)-1-(2,5-dimethylthian-3-yl)hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-(2,5-dimethylthian-3-yl)hex-5-en-2-ol?
The canonical SMILES for (2S)-1-(2,5-dimethylthian-3-yl)hex-5-en-2-ol is C=CCC[C@H](O)CC1CC(C)CSC1C.
What is the InChIKey of (2S)-1-(2,5-dimethylthian-3-yl)hex-5-en-2-ol?
The InChIKey is LADUYIOAAYMFII-SKQCGHHBSA-N. The full InChI is InChI=1S/C13H24OS/c1-4-5-6-13(14)8-12-7-10(2)9-15-11(12)3/h4,10-14H,1,5-9H2,2-3H3/t10?,11?,12?,13-/m0/s1.
What are the key properties of (2S)-1-(2,5-dimethylthian-3-yl)hex-5-en-2-ol?
(2S)-1-(2,5-dimethylthian-3-yl)hex-5-en-2-ol has a molecular weight of 228.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,5-dimethylthian-3-yl)hex-5-en-2-ol is sourced from PubChem (CID 54022884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).