(3S)-3-iodo-3,7-dimethyl-2H-thianthrene

C14H13IS2 — CID 71039151

IUPAC(3S)-3-iodo-3,7-dimethyl-2H-thianthrene
SMILESCc1ccc2c(c1)SC1=C[C@@](C)(I)CC=C1S2
InChIInChI=1S/C14H13IS2/c1-9-3-4-10-12(7-9)17-13-8-14(2,15)6-5-11(13)16-10/h3-5,7-8H,6H2,1-2H3/t14-/m0/s1
InChIKeyLWKOGUHBHFTBHQ-AWEZNQCLSA-N
MW372.30 g/mol
LogP5.56
Rot. Bonds

About (3S)-3-iodo-3,7-dimethyl-2H-thianthrene

(3S)-3-iodo-3,7-dimethyl-2H-thianthrene (PubChem CID 71039151) has the molecular formula C14H13IS2 and a molecular weight of 372.30 g/mol. Its IUPAC name is (3S)-3-iodo-3,7-dimethyl-2H-thianthrene.

Molecular Properties

Compound Name(3S)-3-iodo-3,7-dimethyl-2H-thianthrene
PubChem CID71039151
Molecular FormulaC14H13IS2
Molecular Weight372.30 g/mol
Exact Mass371.95
IUPAC Name(3S)-3-iodo-3,7-dimethyl-2H-thianthrene
SMILESCc1ccc2c(c1)SC1=C[C@@](C)(I)CC=C1S2
InChIInChI=1S/C14H13IS2/c1-9-3-4-10-12(7-9)17-13-8-14(2,15)6-5-11(13)16-10/h3-5,7-8H,6H2,1-2H3/t14-/m0/s1
InChIKeyLWKOGUHBHFTBHQ-AWEZNQCLSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.30
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-iodo-3,7-dimethyl-2H-thianthrene?
The IUPAC name of (3S)-3-iodo-3,7-dimethyl-2H-thianthrene (CID 71039151) is (3S)-3-iodo-3,7-dimethyl-2H-thianthrene.
What is the SMILES notation for (3S)-3-iodo-3,7-dimethyl-2H-thianthrene?
The canonical SMILES for (3S)-3-iodo-3,7-dimethyl-2H-thianthrene is Cc1ccc2c(c1)SC1=C[C@@](C)(I)CC=C1S2.
What is the InChIKey of (3S)-3-iodo-3,7-dimethyl-2H-thianthrene?
The InChIKey is LWKOGUHBHFTBHQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H13IS2/c1-9-3-4-10-12(7-9)17-13-8-14(2,15)6-5-11(13)16-10/h3-5,7-8H,6H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-iodo-3,7-dimethyl-2H-thianthrene?
(3S)-3-iodo-3,7-dimethyl-2H-thianthrene has a molecular weight of 372.30 g/mol, XLogP of 5.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-iodo-3,7-dimethyl-2H-thianthrene is sourced from PubChem (CID 71039151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).