3-[(4-bromophenyl)methyl]-4,4-dimethylthian-3-ol

C14H19BrOS — CID 79955085

IUPAC3-[(4-bromophenyl)methyl]-4,4-dimethylthian-3-ol
SMILESCC1(C)CCSCC1(O)Cc1ccc(Br)cc1
InChIInChI=1S/C14H19BrOS/c1-13(2)7-8-17-10-14(13,16)9-11-3-5-12(15)6-4-11/h3-6,16H,7-10H2,1-2H3
InChIKeyOPQPRGXXXKHOIN-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.89
Rot. Bonds2

About 3-[(4-bromophenyl)methyl]-4,4-dimethylthian-3-ol

3-[(4-bromophenyl)methyl]-4,4-dimethylthian-3-ol (PubChem CID 79955085) has the molecular formula C14H19BrOS and a molecular weight of 315.28 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-4,4-dimethylthian-3-ol.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-4,4-dimethylthian-3-ol
PubChem CID79955085
Molecular FormulaC14H19BrOS
Molecular Weight315.28 g/mol
Exact Mass314.03
IUPAC Name3-[(4-bromophenyl)methyl]-4,4-dimethylthian-3-ol
SMILESCC1(C)CCSCC1(O)Cc1ccc(Br)cc1
InChIInChI=1S/C14H19BrOS/c1-13(2)7-8-17-10-14(13,16)9-11-3-5-12(15)6-4-11/h3-6,16H,7-10H2,1-2H3
InChIKeyOPQPRGXXXKHOIN-UHFFFAOYSA-N
XLogP3.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-4,4-dimethylthian-3-ol?
The IUPAC name of 3-[(4-bromophenyl)methyl]-4,4-dimethylthian-3-ol (CID 79955085) is 3-[(4-bromophenyl)methyl]-4,4-dimethylthian-3-ol.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-4,4-dimethylthian-3-ol?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-4,4-dimethylthian-3-ol is CC1(C)CCSCC1(O)Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-4,4-dimethylthian-3-ol?
The InChIKey is OPQPRGXXXKHOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrOS/c1-13(2)7-8-17-10-14(13,16)9-11-3-5-12(15)6-4-11/h3-6,16H,7-10H2,1-2H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-4,4-dimethylthian-3-ol?
3-[(4-bromophenyl)methyl]-4,4-dimethylthian-3-ol has a molecular weight of 315.28 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-4,4-dimethylthian-3-ol is sourced from PubChem (CID 79955085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).