(2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol

C16H25NOS — CID 25179335

IUPAC(2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
SMILESC=C(C)[C@]1(O)CC[C@@]2(C)CCC[C@@](C)(N=C=S)[C@@H]2C1
InChIInChI=1S/C16H25NOS/c1-12(2)16(18)9-8-14(3)6-5-7-15(4,17-11-19)13(14)10-16/h13,18H,1,5-10H2,2-4H3/t13-,14-,15-,16+/m1/s1
InChIKeyKKOPPOVHLGSDFF-FPCVCCKLSA-N
MW279.45 g/mol
LogP4.15
Rot. Bonds2

About (2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol

(2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol (PubChem CID 25179335) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is (2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
PubChem CID25179335
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name(2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
SMILESC=C(C)[C@]1(O)CC[C@@]2(C)CCC[C@@](C)(N=C=S)[C@@H]2C1
InChIInChI=1S/C16H25NOS/c1-12(2)16(18)9-8-14(3)6-5-7-15(4,17-11-19)13(14)10-16/h13,18H,1,5-10H2,2-4H3/t13-,14-,15-,16+/m1/s1
InChIKeyKKOPPOVHLGSDFF-FPCVCCKLSA-N
XLogP4.15
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol (CID 25179335) is (2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol is C=C(C)[C@]1(O)CC[C@@]2(C)CCC[C@@](C)(N=C=S)[C@@H]2C1.
What is the InChIKey of (2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol?
The InChIKey is KKOPPOVHLGSDFF-FPCVCCKLSA-N. The full InChI is InChI=1S/C16H25NOS/c1-12(2)16(18)9-8-14(3)6-5-7-15(4,17-11-19)13(14)10-16/h13,18H,1,5-10H2,2-4H3/t13-,14-,15-,16+/m1/s1.
What are the key properties of (2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol?
(2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol has a molecular weight of 279.45 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 25179335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).