3-[(2,4-dichlorophenyl)methyl]-4,4-dimethylthian-3-ol

C14H18Cl2OS — CID 79955546

IUPAC3-[(2,4-dichlorophenyl)methyl]-4,4-dimethylthian-3-ol
SMILESCC1(C)CCSCC1(O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H18Cl2OS/c1-13(2)5-6-18-9-14(13,17)8-10-3-4-11(15)7-12(10)16/h3-4,7,17H,5-6,8-9H2,1-2H3
InChIKeyBONIBVZKMBSCRM-UHFFFAOYSA-N
MW305.27 g/mol
LogP4.43
Rot. Bonds2

About 3-[(2,4-dichlorophenyl)methyl]-4,4-dimethylthian-3-ol

3-[(2,4-dichlorophenyl)methyl]-4,4-dimethylthian-3-ol (PubChem CID 79955546) has the molecular formula C14H18Cl2OS and a molecular weight of 305.27 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]-4,4-dimethylthian-3-ol.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methyl]-4,4-dimethylthian-3-ol
PubChem CID79955546
Molecular FormulaC14H18Cl2OS
Molecular Weight305.27 g/mol
Exact Mass304.05
IUPAC Name3-[(2,4-dichlorophenyl)methyl]-4,4-dimethylthian-3-ol
SMILESCC1(C)CCSCC1(O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H18Cl2OS/c1-13(2)5-6-18-9-14(13,17)8-10-3-4-11(15)7-12(10)16/h3-4,7,17H,5-6,8-9H2,1-2H3
InChIKeyBONIBVZKMBSCRM-UHFFFAOYSA-N
XLogP4.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylthian-3-ol
CID 114012564
1-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethylcyclohexan-1-ol
CID 79853110
1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 80705450
4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol
CID 79955355
4,4-dimethyl-3-(pyridin-2-ylmethyl)thian-3-ol
CID 79955450
1-[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]ethanone
CID 82293557
1-[(2,4-dichlorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 103961094
1-[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]ethanol
CID 106798312
3-[(2,4-dichlorophenyl)methyl]oxetan-3-ol
CID 164649438
[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]methanol
CID 66025200
1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylcyclohexan-1-ol
CID 65154379
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine
CID 111908241

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-4,4-dimethylthian-3-ol?
The IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-4,4-dimethylthian-3-ol (CID 79955546) is 3-[(2,4-dichlorophenyl)methyl]-4,4-dimethylthian-3-ol.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methyl]-4,4-dimethylthian-3-ol?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]-4,4-dimethylthian-3-ol is CC1(C)CCSCC1(O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methyl]-4,4-dimethylthian-3-ol?
The InChIKey is BONIBVZKMBSCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2OS/c1-13(2)5-6-18-9-14(13,17)8-10-3-4-11(15)7-12(10)16/h3-4,7,17H,5-6,8-9H2,1-2H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methyl]-4,4-dimethylthian-3-ol?
3-[(2,4-dichlorophenyl)methyl]-4,4-dimethylthian-3-ol has a molecular weight of 305.27 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methyl]-4,4-dimethylthian-3-ol is sourced from PubChem (CID 79955546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).