(2R,4S,4aR,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol

C10H13ClOS — CID 129431510

IUPAC(2R,4S,4aR,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol
SMILESC[C@@H]1C[C@H](O)[C@H]2C=C(Cl)C=C[C@H]2S1
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/t6-,8-,9+,10-/m1/s1
InChIKeyCDLMBTLYJNUUMV-SFKDOBOXSA-N
MW216.73 g/mol
LogP2.55
Rot. Bonds

About (2R,4S,4aR,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol

(2R,4S,4aR,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol (PubChem CID 129431510) has the molecular formula C10H13ClOS and a molecular weight of 216.73 g/mol. Its IUPAC name is (2R,4S,4aR,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol.

Molecular Properties

Compound Name(2R,4S,4aR,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol
PubChem CID129431510
Molecular FormulaC10H13ClOS
Molecular Weight216.73 g/mol
Exact Mass216.04
IUPAC Name(2R,4S,4aR,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol
SMILESC[C@@H]1C[C@H](O)[C@H]2C=C(Cl)C=C[C@H]2S1
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/t6-,8-,9+,10-/m1/s1
InChIKeyCDLMBTLYJNUUMV-SFKDOBOXSA-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

Analyze (2R,4S,4aR,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol with MolForge

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Related Compounds

3,3-Dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol
CID 141210750
3,4,4a,5-tetrahydro-2H-thiochromen-4-ol
CID 174812714
6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol
CID 3783547
(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol
CID 7102038
(2R,4S,4aS,8aS)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol
CID 11877954
(2S,4S,4aS,8aS)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol
CID 11877955
(2R,4R,4aS,8aS)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol
CID 11877956
(2S,4R,4aS,8aS)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol
CID 11877957
(2R,4S,4aR,8aS)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol
CID 25556839

Frequently Asked Questions

What is the IUPAC name of (2R,4S,4aR,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol?
The IUPAC name of (2R,4S,4aR,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol (CID 129431510) is (2R,4S,4aR,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol.
What is the SMILES notation for (2R,4S,4aR,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol?
The canonical SMILES for (2R,4S,4aR,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol is C[C@@H]1C[C@H](O)[C@H]2C=C(Cl)C=C[C@H]2S1.
What is the InChIKey of (2R,4S,4aR,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol?
The InChIKey is CDLMBTLYJNUUMV-SFKDOBOXSA-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/t6-,8-,9+,10-/m1/s1.
What are the key properties of (2R,4S,4aR,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol?
(2R,4S,4aR,8aR)-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 (2R,4S,4aR,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol is sourced from PubChem (CID 129431510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).