6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol

C10H13ClOS — CID 3783547

IUPAC6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol
SMILESCC1CC(O)C2C=C(Cl)C=CC2S1
InChIInChI=1S/C10H13ClOS/c1-6-4-9(12)8-5-7(11)2-3-10(8)13-6/h2-3,5-6,8-10,12H,4H2,1H3
InChIKeyCDLMBTLYJNUUMV-UHFFFAOYSA-N
MW216.73 g/mol
LogP2.55
Rot. Bonds

About 6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol

6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol (PubChem CID 3783547) has the molecular formula C10H13ClOS and a molecular weight of 216.73 g/mol. Its IUPAC name is 6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol.

Molecular Properties

Compound Name6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol
PubChem CID3783547
Molecular FormulaC10H13ClOS
Molecular Weight216.73 g/mol
Exact Mass216.04
IUPAC Name6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol
SMILESCC1CC(O)C2C=C(Cl)C=CC2S1
InChIInChI=1S/C10H13ClOS/c1-6-4-9(12)8-5-7(11)2-3-10(8)13-6/h2-3,5-6,8-10,12H,4H2,1H3
InChIKeyCDLMBTLYJNUUMV-UHFFFAOYSA-N
XLogP2.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.73
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol?
The IUPAC name of 6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol (CID 3783547) is 6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol.
What is the SMILES notation for 6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol?
The canonical SMILES for 6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol is CC1CC(O)C2C=C(Cl)C=CC2S1.
What is the InChIKey of 6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol?
The InChIKey is CDLMBTLYJNUUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClOS/c1-6-4-9(12)8-5-7(11)2-3-10(8)13-6/h2-3,5-6,8-10,12H,4H2,1H3.
What are the key properties of 6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol?
6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol has a molecular weight of 216.73 g/mol, XLogP of 2.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol is sourced from PubChem (CID 3783547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).