(1R,2S,3R)-3-(1,3-dithian-2-yl)-2,3-dimethyl-2-prop-2-enylcyclopentan-1-ol

C14H24OS2 — CID 11459974

IUPAC(1R,2S,3R)-3-(1,3-dithian-2-yl)-2,3-dimethyl-2-prop-2-enylcyclopentan-1-ol
SMILESC=CC[C@]1(C)[C@H](O)CC[C@@]1(C)C1SCCCS1
InChIInChI=1S/C14H24OS2/c1-4-7-13(2)11(15)6-8-14(13,3)12-16-9-5-10-17-12/h4,11-12,15H,1,5-10H2,2-3H3/t11-,13-,14+/m1/s1
InChIKeyDSTJYWORXOQFMD-BNOWGMLFSA-N
MW272.48 g/mol
LogP3.93
Rot. Bonds3

About (1R,2S,3R)-3-(1,3-dithian-2-yl)-2,3-dimethyl-2-prop-2-enylcyclopentan-1-ol

(1R,2S,3R)-3-(1,3-dithian-2-yl)-2,3-dimethyl-2-prop-2-enylcyclopentan-1-ol (PubChem CID 11459974) has the molecular formula C14H24OS2 and a molecular weight of 272.48 g/mol. Its IUPAC name is (1R,2S,3R)-3-(1,3-dithian-2-yl)-2,3-dimethyl-2-prop-2-enylcyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R)-3-(1,3-dithian-2-yl)-2,3-dimethyl-2-prop-2-enylcyclopentan-1-ol
PubChem CID11459974
Molecular FormulaC14H24OS2
Molecular Weight272.48 g/mol
Exact Mass272.13
IUPAC Name(1R,2S,3R)-3-(1,3-dithian-2-yl)-2,3-dimethyl-2-prop-2-enylcyclopentan-1-ol
SMILESC=CC[C@]1(C)[C@H](O)CC[C@@]1(C)C1SCCCS1
InChIInChI=1S/C14H24OS2/c1-4-7-13(2)11(15)6-8-14(13,3)12-16-9-5-10-17-12/h4,11-12,15H,1,5-10H2,2-3H3/t11-,13-,14+/m1/s1
InChIKeyDSTJYWORXOQFMD-BNOWGMLFSA-N
XLogP3.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-3-(1,3-dithian-2-yl)-2,3-dimethyl-2-prop-2-enylcyclopentan-1-ol?
The IUPAC name of (1R,2S,3R)-3-(1,3-dithian-2-yl)-2,3-dimethyl-2-prop-2-enylcyclopentan-1-ol (CID 11459974) is (1R,2S,3R)-3-(1,3-dithian-2-yl)-2,3-dimethyl-2-prop-2-enylcyclopentan-1-ol.
What is the SMILES notation for (1R,2S,3R)-3-(1,3-dithian-2-yl)-2,3-dimethyl-2-prop-2-enylcyclopentan-1-ol?
The canonical SMILES for (1R,2S,3R)-3-(1,3-dithian-2-yl)-2,3-dimethyl-2-prop-2-enylcyclopentan-1-ol is C=CC[C@]1(C)[C@H](O)CC[C@@]1(C)C1SCCCS1.
What is the InChIKey of (1R,2S,3R)-3-(1,3-dithian-2-yl)-2,3-dimethyl-2-prop-2-enylcyclopentan-1-ol?
The InChIKey is DSTJYWORXOQFMD-BNOWGMLFSA-N. The full InChI is InChI=1S/C14H24OS2/c1-4-7-13(2)11(15)6-8-14(13,3)12-16-9-5-10-17-12/h4,11-12,15H,1,5-10H2,2-3H3/t11-,13-,14+/m1/s1.
What are the key properties of (1R,2S,3R)-3-(1,3-dithian-2-yl)-2,3-dimethyl-2-prop-2-enylcyclopentan-1-ol?
(1R,2S,3R)-3-(1,3-dithian-2-yl)-2,3-dimethyl-2-prop-2-enylcyclopentan-1-ol has a molecular weight of 272.48 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-3-(1,3-dithian-2-yl)-2,3-dimethyl-2-prop-2-enylcyclopentan-1-ol is sourced from PubChem (CID 11459974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).